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N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

Base Information
  • Chemical Name:N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
  • CAS No.:1341224-83-6
  • Molecular Formula:C29H31F3N6O3
  • Molecular Weight:568.599
  • Hs Code.:2933998090
  • UNII:3M2595V4KT
  • DSSTox Substance ID:DTXSID201026041
  • Nikkaji Number:J3.396.676H
  • NCI Thesaurus Code:C97507
  • Pharos Ligand ID:XTK6FV5B6RHS,XTKWN28F9JCA
  • ChEMBL ID:CHEMBL2029422
  • Mol file:1341224-83-6.mol
N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

Synonyms:PF-04136309

Suppliers and Price of N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
Supply Marketing:
Business phase:
The product has achieved commercial mass production*data from LookChem market partment
Manufacturers and distributors:
  • Manufacture/Brand
  • Chemicals and raw materials
  • Packaging
  • price
  • DC Chemicals
  • INCB8761(PF-4136309) >98%
  • 100 mg
  • $ 550.00
  • DC Chemicals
  • INCB8761(PF-4136309) >98%
  • 1 g
  • $ 1800.00
  • CSNpharm
  • PF-4136309
  • 10mg
  • $ 126.00
  • CSNpharm
  • PF-4136309
  • 1mg
  • $ 44.00
  • Crysdot
  • PF-4136309 98+%
  • 5mg
  • $ 126.00
  • Crysdot
  • PF-4136309 98+%
  • 10mg
  • $ 227.00
  • Crysdot
  • PF-4136309 98+%
  • 50mg
  • $ 672.00
  • ChemScene
  • PF-4136309 99.59%
  • 100mg
  • $ 760.00
  • ChemScene
  • PF-4136309 99.59%
  • 50mg
  • $ 400.00
  • ChemScene
  • PF-4136309 99.59%
  • 5mg
  • $ 80.00
Total 41 raw suppliers
Chemical Property of N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
Chemical Property:
  • Appearance/Colour:Off-white to light yellow solid 
  • Boiling Point:712.2±60.0 °C(Predicted) 
  • PKA:13.17±0.46(Predicted) 
  • PSA:120.34000 
  • Density:1.40±0.1 g/cm3(Predicted) 
  • LogP:4.02780 
  • Storage Temp.:Keep in dark place,Inert atmosphere,Store in freezer, under -20°C 
  • Solubility.:Soluble in DMSO (up to at least 25 mg/ml) 
  • XLogP3:2.2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:10
  • Rotatable Bond Count:7
  • Exact Mass:568.24097336
  • Heavy Atom Count:41
  • Complexity:894
Purity/Quality:

99%, *data from raw suppliers

INCB8761(PF-4136309) >98% *data from reagent suppliers

Safty Information:
  • Pictogram(s):  
  • Hazard Codes: 
MSDS Files:

SDS file from LookChem

Useful:
  • Canonical SMILES:C1CC(CCC1NC2CCN(C2)C(=O)CNC(=O)C3=CC(=CC=C3)C(F)(F)F)(C4=NC=C(C=C4)C5=NC=CC=N5)O
  • Isomeric SMILES:C1CN(C[C@H]1NC2CCC(CC2)(C3=NC=C(C=C3)C4=NC=CC=N4)O)C(=O)CNC(=O)C5=CC(=CC=C5)C(F)(F)F
  • Recent ClinicalTrials:Safety And Efficacy Of Oral PF-4136309 In Patients With Chronic Hepatitis C Infection And Abnormal Liver Enzymes
  • Description PF-4136309 is a chemokine (C-C motif) receptor 2 (CCR2) antagonist (IC50s = 5.2, 13, and 17 nM for the human, rat, and mouse receptors, respectively). It also inhibits the voltage-gated potassium channel subtype Kv11.1 by 35% when used at a concentration of 10 μM. PF-4136309 decreases isolated human monocyte chemotaxis induced by chemokine (C-C motif) ligand 2 (CCL2) with an IC50 value of 3.9 nM.
  • Uses PF 4136309 is a CCR5 receptor antagonists that contributes to the treatment of rheumatoid arthritis.
Technology Process of N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

There total 6 articles about N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:
Guidance literature:
4-hydroxy-4-(5-(pyrimidin-2-yl)pyridin-2-yl)cyclohexanone; (S)-N-{2-[3-aminopyrrolidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)benzamide hydrochloride; With triethylamine; In 2-methyl-propan-1-ol; for 0.5h; Cooling with ice;
With sodium tris(acetoxy)borohydride; In 2-methyl-propan-1-ol; at 20 ℃; for 4h;
DOI:10.1021/ml200199c
Guidance literature:
Multi-step reaction with 4 steps
1.1: n-butyllithium / toluene / 2.5 h / -78 °C
1.2: -78 - 20 °C
2.1: isopropylmagnesium chloride / tetrahydrofuran / 3.67 h / 25 °C / Inert atmosphere
2.2: 25 °C / Inert atmosphere
3.1: hydrogenchloride / tetrahydrofuran; water / 1 h / 20 - 25 °C
4.1: triethylamine / 2-methyl-propan-1-ol / 0.5 h / Cooling with ice
4.2: 4 h / 20 °C
With hydrogenchloride; n-butyllithium; isopropylmagnesium chloride; triethylamine; In tetrahydrofuran; 2-methyl-propan-1-ol; water; toluene;
DOI:10.1021/ml200199c
Guidance literature:
Multi-step reaction with 4 steps
1.1: n-butyllithium / toluene / 2.5 h / -78 °C
1.2: -78 - 20 °C
2.1: isopropylmagnesium chloride / tetrahydrofuran / 3.67 h / 25 °C / Inert atmosphere
2.2: 25 °C / Inert atmosphere
3.1: hydrogenchloride / tetrahydrofuran; water / 1 h / 20 - 25 °C
4.1: triethylamine / 2-methyl-propan-1-ol / 0.5 h / Cooling with ice
4.2: 4 h / 20 °C
With hydrogenchloride; n-butyllithium; isopropylmagnesium chloride; triethylamine; In tetrahydrofuran; 2-methyl-propan-1-ol; water; toluene;
DOI:10.1021/ml200199c
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