(2S,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C18H15ClF3N5O3S — CID 57335048

IUPAC(2S,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESN#Cc1cncc(N2C[C@@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)NCC(F)(F)F)n1
InChIInChI=1S/C18H15ClF3N5O3S/c19-13-3-1-2-4-15(13)31(29,30)12-5-14(17(28)25-10-18(20,21)22)27(9-12)16-8-24-7-11(6-23)26-16/h1-4,7-8,12,14H,5,9-10H2,(H,25,28)/t12-,14-/m0/s1
InChIKeyHBCIHYQICRYTQT-JSGCOSHPSA-N
MW473.86 g/mol
LogP2.10
Rot. Bonds5

About (2S,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

(2S,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 57335048) has the molecular formula C18H15ClF3N5O3S and a molecular weight of 473.86 g/mol. Its IUPAC name is (2S,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID57335048
Molecular FormulaC18H15ClF3N5O3S
Molecular Weight473.86 g/mol
Exact Mass473.05
IUPAC Name(2S,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESN#Cc1cncc(N2C[C@@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)NCC(F)(F)F)n1
InChIInChI=1S/C18H15ClF3N5O3S/c19-13-3-1-2-4-15(13)31(29,30)12-5-14(17(28)25-10-18(20,21)22)27(9-12)16-8-24-7-11(6-23)26-16/h1-4,7-8,12,14H,5,9-10H2,(H,25,28)/t12-,14-/m0/s1
InChIKeyHBCIHYQICRYTQT-JSGCOSHPSA-N
XLogP2.10
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.86
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 57335048) is (2S,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is N#Cc1cncc(N2C[C@@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)NCC(F)(F)F)n1.
What is the InChIKey of (2S,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is HBCIHYQICRYTQT-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H15ClF3N5O3S/c19-13-3-1-2-4-15(13)31(29,30)12-5-14(17(28)25-10-18(20,21)22)27(9-12)16-8-24-7-11(6-23)26-16/h1-4,7-8,12,14H,5,9-10H2,(H,25,28)/t12-,14-/m0/s1.
What are the key properties of (2S,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2S,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 473.86 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 57335048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).