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

C25H25F3N4O4S2 — CID 130366210

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

(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 130366210) 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-N-[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-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 130366210
• Molecular Formula: C25H25F3N4O4S2
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.13
• IUPAC Name: (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
• SMILES: Cc1nc(C)c(-c2ccc(S(=O)(=O)[C@H]3CN[C@H](C(=O)N(C(=O)C4(C(F)(F)F)CC4)C4(C#N)CC4)C3)cc2)s1
• InChI: InChI=1S/C25H25F3N4O4S2/c1-14-20(37-15(2)31-14)16-3-5-17(6-4-16)38(35,36)18-11-19(30-12-18)21(33)32(23(13-29)7-8-23)22(34)24(9-10-24)25(26,27)28/h3-6,18-19,30H,7-12H2,1-2H3/t18-,19+/m1/s1
• InChIKey: DOZNLAONTLSAGV-MOPGFXCFSA-N
• XLogP: 3.69
• TPSA: 120.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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-N-[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-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 130366210) is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-N-[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-N-[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-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is Cc1nc(C)c(-c2ccc(S(=O)(=O)[C@H]3CN[C@H](C(=O)N(C(=O)C4(C(F)(F)F)CC4)C4(C#N)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-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?

The InChIKey is DOZNLAONTLSAGV-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H25F3N4O4S2/c1-14-20(37-15(2)31-14)16-3-5-17(6-4-16)38(35,36)18-11-19(30-12-18)21(33)32(23(13-29)7-8-23)22(34)24(9-10-24)25(26,27)28/h3-6,18-19,30H,7-12H2,1-2H3/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-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-N-[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 8 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-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130366210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).