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

C25H25F3N4O4S2 — CID 130366509

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)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)c2)s1
InChIInChI=1S/C25H25F3N4O4S2/c1-14-9-16(19-11-30-15(2)37-19)3-4-20(14)38(35,36)17-10-18(21(33)31-23(13-29)5-6-23)32(12-17)22(34)24(7-8-24)25(26,27)28/h3-4,9,11,17-18H,5-8,10,12H2,1-2H3,(H,31,33)/t17-,18+/m1/s1
InChIKeyRRNVVVKJXIZGMK-MSOLQXFVSA-N
MW566.63 g/mol
LogP3.69
Rot. Bonds6

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

(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 130366509) has the molecular formula C25H25F3N4O4S2 and a molecular weight of 566.63 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID130366509
Molecular FormulaC25H25F3N4O4S2
Molecular Weight566.63 g/mol
Exact Mass566.13
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)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)c2)s1
InChIInChI=1S/C25H25F3N4O4S2/c1-14-9-16(19-11-30-15(2)37-19)3-4-20(14)38(35,36)17-10-18(21(33)31-23(13-29)5-6-23)32(12-17)22(34)24(7-8-24)25(26,27)28/h3-4,9,11,17-18H,5-8,10,12H2,1-2H3,(H,31,33)/t17-,18+/m1/s1
InChIKeyRRNVVVKJXIZGMK-MSOLQXFVSA-N
XLogP3.69
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.63
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

US10689339, Example 60
CID 130366219
US10689339, Example 63
CID 130366301
US10689339, Example 49
CID 130366514
US10689339, Example 50
CID 130366573
US10689339, Example 48
CID 130366175
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]sulfonyl-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 130366209
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 130366210
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 130366216
(2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 130366302
(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 130366339
[3-[4-(2-Methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
CID 130382416
N-(1-cyanocyclopropyl)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 145754170

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 130366509) is (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)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)c2)s1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is RRNVVVKJXIZGMK-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H25F3N4O4S2/c1-14-9-16(19-11-30-15(2)37-19)3-4-20(14)38(35,36)17-10-18(21(33)31-23(13-29)5-6-23)32(12-17)22(34)24(7-8-24)25(26,27)28/h3-4,9,11,17-18H,5-8,10,12H2,1-2H3,(H,31,33)/t17-,18+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 566.63 g/mol, XLogP of 3.69, 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-[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130366509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).