4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide

C25H22Cl2FN5O3S — CID 69169695

IUPAC4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide
SMILESCC(CNC(=O)c1cnc(C#N)nc1N1CC[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C1)c1ccc(Cl)cc1
InChIInChI=1S/C25H22Cl2FN5O3S/c1-15(16-2-4-17(26)5-3-16)12-31-25(34)20-13-30-23(11-29)32-24(20)33-9-8-19(14-33)37(35,36)22-7-6-18(28)10-21(22)27/h2-7,10,13,15,19H,8-9,12,14H2,1H3,(H,31,34)/t15?,19-/m0/s1
InChIKeyGALSRLMPAPFQDU-FUBQLUNQSA-N
MW562.45 g/mol
LogP4.38
Rot. Bonds7

About 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide

4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide (PubChem CID 69169695) has the molecular formula C25H22Cl2FN5O3S and a molecular weight of 562.45 g/mol. Its IUPAC name is 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide
PubChem CID69169695
Molecular FormulaC25H22Cl2FN5O3S
Molecular Weight562.45 g/mol
Exact Mass561.08
IUPAC Name4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide
SMILESCC(CNC(=O)c1cnc(C#N)nc1N1CC[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C1)c1ccc(Cl)cc1
InChIInChI=1S/C25H22Cl2FN5O3S/c1-15(16-2-4-17(26)5-3-16)12-31-25(34)20-13-30-23(11-29)32-24(20)33-9-8-19(14-33)37(35,36)22-7-6-18(28)10-21(22)27/h2-7,10,13,15,19H,8-9,12,14H2,1H3,(H,31,34)/t15?,19-/m0/s1
InChIKeyGALSRLMPAPFQDU-FUBQLUNQSA-N
XLogP4.38
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.45
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-chlorophenyl)propyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 57334590
2-cyano-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 57334591
2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 57334592
2-cyano-N-[1-(4-fluorophenyl)cyclopropyl]-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 57334593
2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[1-(4-fluorophenyl)cyclopropyl]pyrimidine-5-carboxamide
CID 57334594
2-cyano-N-(2-phenylcyclopropyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 57334741
2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 57334743
N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 57334744
4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide
CID 57333987
4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 57336211
2-(2-chlorophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 10206810
2-amino-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]pyrimidine-5-carboxamide
CID 68051537

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide?
The IUPAC name of 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide (CID 69169695) is 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide?
The canonical SMILES for 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide is CC(CNC(=O)c1cnc(C#N)nc1N1CC[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide?
The InChIKey is GALSRLMPAPFQDU-FUBQLUNQSA-N. The full InChI is InChI=1S/C25H22Cl2FN5O3S/c1-15(16-2-4-17(26)5-3-16)12-31-25(34)20-13-30-23(11-29)32-24(20)33-9-8-19(14-33)37(35,36)22-7-6-18(28)10-21(22)27/h2-7,10,13,15,19H,8-9,12,14H2,1H3,(H,31,34)/t15?,19-/m0/s1.
What are the key properties of 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide?
4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide has a molecular weight of 562.45 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide is sourced from PubChem (CID 69169695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).