2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

C18H14Cl2F3N5O3S — CID 57334743

IUPAC2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
SMILESN#Cc1ncc(C(=O)NCC(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3cccc(Cl)c3Cl)C2)n1
InChIInChI=1S/C18H14Cl2F3N5O3S/c19-12-2-1-3-13(15(12)20)32(30,31)10-4-5-28(8-10)16-11(7-25-14(6-24)27-16)17(29)26-9-18(21,22)23/h1-3,7,10H,4-5,8-9H2,(H,26,29)/t10-/m0/s1
InChIKeyKBRJACZVXGUSOI-JTQLQIEISA-N
MW508.31 g/mol
LogP3.00
Rot. Bonds5

About 2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (PubChem CID 57334743) has the molecular formula C18H14Cl2F3N5O3S and a molecular weight of 508.31 g/mol. Its IUPAC name is 2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
PubChem CID57334743
Molecular FormulaC18H14Cl2F3N5O3S
Molecular Weight508.31 g/mol
Exact Mass507.01
IUPAC Name2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
SMILESN#Cc1ncc(C(=O)NCC(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3cccc(Cl)c3Cl)C2)n1
InChIInChI=1S/C18H14Cl2F3N5O3S/c19-12-2-1-3-13(15(12)20)32(30,31)10-4-5-28(8-10)16-11(7-25-14(6-24)27-16)17(29)26-9-18(21,22)23/h1-3,7,10H,4-5,8-9H2,(H,26,29)/t10-/m0/s1
InChIKeyKBRJACZVXGUSOI-JTQLQIEISA-N
XLogP3.00
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 57334592
2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[1-(4-fluorophenyl)cyclopropyl]pyrimidine-5-carboxamide
CID 57334594
2-cyano-N-(2,2,2-trifluoroethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 57334742
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-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 57333985
4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 57336211
4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 57336212
N-[[3-(3-chlorophenyl)sulfonylcyclobutyl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 51042670
4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid
CID 67495304
4-[3-(2-Chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid
CID 67495308
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 2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (CID 57334743) is 2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is N#Cc1ncc(C(=O)NCC(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3cccc(Cl)c3Cl)C2)n1.
What is the InChIKey of 2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The InChIKey is KBRJACZVXGUSOI-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14Cl2F3N5O3S/c19-12-2-1-3-13(15(12)20)32(30,31)10-4-5-28(8-10)16-11(7-25-14(6-24)27-16)17(29)26-9-18(21,22)23/h1-3,7,10H,4-5,8-9H2,(H,26,29)/t10-/m0/s1.
What are the key properties of 2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide has a molecular weight of 508.31 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 57334743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).