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

C25H25F3N4O4S2 — CID 130366514

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCc1nc(C)c(-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)cc2)s1
InChIInChI=1S/C25H25F3N4O4S2/c1-14-20(37-15(2)30-14)16-3-5-17(6-4-16)38(35,36)18-11-19(21(33)31-23(13-29)7-8-23)32(12-18)22(34)24(9-10-24)25(26,27)28/h3-6,18-19H,7-12H2,1-2H3,(H,31,33)/t18-,19+/m1/s1
InChIKeyYFKJMLHVPOADTH-MOPGFXCFSA-N
MW566.63 g/mol
LogP3.69
Rot. Bonds6

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

(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 130366514) has the molecular formula C25H25F3N4O4S2 and a molecular weight of 566.63 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID130366514
Molecular FormulaC25H25F3N4O4S2
Molecular Weight566.63 g/mol
Exact Mass566.13
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCc1nc(C)c(-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)cc2)s1
InChIInChI=1S/C25H25F3N4O4S2/c1-14-20(37-15(2)30-14)16-3-5-17(6-4-16)38(35,36)18-11-19(21(33)31-23(13-29)7-8-23)32(12-18)22(34)24(9-10-24)25(26,27)28/h3-6,18-19H,7-12H2,1-2H3,(H,31,33)/t18-,19+/m1/s1
InChIKeyYFKJMLHVPOADTH-MOPGFXCFSA-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-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 130366514) is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-dimethyl-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-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is Cc1nc(C)c(-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)cc2)s1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is YFKJMLHVPOADTH-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H25F3N4O4S2/c1-14-20(37-15(2)30-14)16-3-5-17(6-4-16)38(35,36)18-11-19(21(33)31-23(13-29)7-8-23)32(12-18)22(34)24(9-10-24)25(26,27)28/h3-6,18-19H,7-12H2,1-2H3,(H,31,33)/t18-,19+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-dimethyl-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-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130366514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).