(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

C25H22F6N4O4S2 — CID 130366301

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCc1ncc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C25H22F6N4O4S2/c1-13-33-10-18(40-13)14-2-3-19(16(8-14)24(26,27)28)41(38,39)15-9-17(20(36)34-22(12-32)4-5-22)35(11-15)21(37)23(6-7-23)25(29,30)31/h2-3,8,10,15,17H,4-7,9,11H2,1H3,(H,34,36)/t15-,17+/m1/s1
InChIKeyLKBNWSBFFPHUEW-WBVHZDCISA-N
MW620.60 g/mol
LogP4.40
Rot. Bonds6

About (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 130366301) has the molecular formula C25H22F6N4O4S2 and a molecular weight of 620.60 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID130366301
Molecular FormulaC25H22F6N4O4S2
Molecular Weight620.60 g/mol
Exact Mass620.10
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCc1ncc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C25H22F6N4O4S2/c1-13-33-10-18(40-13)14-2-3-19(16(8-14)24(26,27)28)41(38,39)15-9-17(20(36)34-22(12-32)4-5-22)35(11-15)21(37)23(6-7-23)25(29,30)31/h2-3,8,10,15,17H,4-7,9,11H2,1H3,(H,34,36)/t15-,17+/m1/s1
InChIKeyLKBNWSBFFPHUEW-WBVHZDCISA-N
XLogP4.40
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.60
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 130366301) is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is Cc1ncc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)s1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is LKBNWSBFFPHUEW-WBVHZDCISA-N. The full InChI is InChI=1S/C25H22F6N4O4S2/c1-13-33-10-18(40-13)14-2-3-19(16(8-14)24(26,27)28)41(38,39)15-9-17(20(36)34-22(12-32)4-5-22)35(11-15)21(37)23(6-7-23)25(29,30)31/h2-3,8,10,15,17H,4-7,9,11H2,1H3,(H,34,36)/t15-,17+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 620.60 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130366301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).