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

C24H18Cl2F3N5O3S — CID 57334592

IUPAC2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESN#Cc1ncc(C(=O)NCc2ccc(C(F)(F)F)cc2)c(N2CC[C@H](S(=O)(=O)c3cccc(Cl)c3Cl)C2)n1
InChIInChI=1S/C24H18Cl2F3N5O3S/c25-18-2-1-3-19(21(18)26)38(36,37)16-8-9-34(13-16)22-17(12-31-20(10-30)33-22)23(35)32-11-14-4-6-15(7-5-14)24(27,28)29/h1-7,12,16H,8-9,11,13H2,(H,32,35)/t16-/m0/s1
InChIKeyPHWZVFKEDAGKQF-INIZCTEOSA-N
MW584.41 g/mol
LogP4.66
Rot. Bonds6

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

2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 57334592) has the molecular formula C24H18Cl2F3N5O3S and a molecular weight of 584.41 g/mol. Its IUPAC name is 2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID57334592
Molecular FormulaC24H18Cl2F3N5O3S
Molecular Weight584.41 g/mol
Exact Mass583.05
IUPAC Name2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESN#Cc1ncc(C(=O)NCc2ccc(C(F)(F)F)cc2)c(N2CC[C@H](S(=O)(=O)c3cccc(Cl)c3Cl)C2)n1
InChIInChI=1S/C24H18Cl2F3N5O3S/c25-18-2-1-3-19(21(18)26)38(36,37)16-8-9-34(13-16)22-17(12-31-20(10-30)33-22)23(35)32-11-14-4-6-15(7-5-14)24(27,28)29/h1-7,12,16H,8-9,11,13H2,(H,32,35)/t16-/m0/s1
InChIKeyPHWZVFKEDAGKQF-INIZCTEOSA-N
XLogP4.66
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.41
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide (CID 57334592) is 2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide is N#Cc1ncc(C(=O)NCc2ccc(C(F)(F)F)cc2)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-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is PHWZVFKEDAGKQF-INIZCTEOSA-N. The full InChI is InChI=1S/C24H18Cl2F3N5O3S/c25-18-2-1-3-19(21(18)26)38(36,37)16-8-9-34(13-16)22-17(12-31-20(10-30)33-22)23(35)32-11-14-4-6-15(7-5-14)24(27,28)29/h1-7,12,16H,8-9,11,13H2,(H,32,35)/t16-/m0/s1.
What are the key properties of 2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 584.41 g/mol, XLogP of 4.66, 6 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-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 57334592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).