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

C18H14ClF4N5O3S — CID 57336211

IUPAC4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
SMILESN#Cc1ncc(C(=O)NCC(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)n1
InChIInChI=1S/C18H14ClF4N5O3S/c19-13-5-10(20)1-2-14(13)32(30,31)11-3-4-28(8-11)16-12(7-25-15(6-24)27-16)17(29)26-9-18(21,22)23/h1-2,5,7,11H,3-4,8-9H2,(H,26,29)/t11-/m0/s1
InChIKeyHEHFWXJWHBGBJH-NSHDSACASA-N
MW491.85 g/mol
LogP2.49
Rot. Bonds5

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

4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (PubChem CID 57336211) has the molecular formula C18H14ClF4N5O3S and a molecular weight of 491.85 g/mol. Its IUPAC name is 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
PubChem CID57336211
Molecular FormulaC18H14ClF4N5O3S
Molecular Weight491.85 g/mol
Exact Mass491.04
IUPAC Name4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
SMILESN#Cc1ncc(C(=O)NCC(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)n1
InChIInChI=1S/C18H14ClF4N5O3S/c19-13-5-10(20)1-2-14(13)32(30,31)11-3-4-28(8-11)16-12(7-25-15(6-24)27-16)17(29)26-9-18(21,22)23/h1-2,5,7,11H,3-4,8-9H2,(H,26,29)/t11-/m0/s1
InChIKeyHEHFWXJWHBGBJH-NSHDSACASA-N
XLogP2.49
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.85
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (CID 57336211) is 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is N#Cc1ncc(C(=O)NCC(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)n1.
What is the InChIKey of 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The InChIKey is HEHFWXJWHBGBJH-NSHDSACASA-N. The full InChI is InChI=1S/C18H14ClF4N5O3S/c19-13-5-10(20)1-2-14(13)32(30,31)11-3-4-28(8-11)16-12(7-25-15(6-24)27-16)17(29)26-9-18(21,22)23/h1-2,5,7,11H,3-4,8-9H2,(H,26,29)/t11-/m0/s1.
What are the key properties of 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide has a molecular weight of 491.85 g/mol, XLogP of 2.49, 5 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]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 57336211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).