N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide

C44H50F4N6O7S2 — CID 75167277

About N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide

N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide (PubChem CID 75167277) has the molecular formula C44H50F4N6O7S2 and a molecular weight of 915.04 g/mol. Its IUPAC name is N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
• PubChem CID: 75167277
• Molecular Formula: C44H50F4N6O7S2
• Molecular Weight: 915.04 g/mol
• Exact Mass: 914.31
• IUPAC Name: N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
• SMILES: C=CC1CC1(NC(=O)C1CC(Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)C(Nc1ccc(F)c(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C44H50F4N6O7S2/c1-9-24-19-43(24,41(57)53-63(58,59)27-11-12-27)52-38(55)33-17-26(20-54(33)40(56)37(42(5,6)7)49-25-10-14-30(45)29(16-25)44(46,47)48)61-35-18-31(39-51-32(21-62-39)22(2)3)50-36-23(4)34(60-8)15-13-28(35)36/h9-10,13-16,18,21-22,24,26-27,33,37,49H,1,11-12,17,19-20H2,2-8H3,(H,52,55)(H,53,57)
• InChIKey: OSTYQYWLJXGWAL-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 168.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.04
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The IUPAC name of N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide (CID 75167277) is N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide is C=CC1CC1(NC(=O)C1CC(Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)C(Nc1ccc(F)c(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The InChIKey is OSTYQYWLJXGWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50F4N6O7S2/c1-9-24-19-43(24,41(57)53-63(58,59)27-11-12-27)52-38(55)33-17-26(20-54(33)40(56)37(42(5,6)7)49-25-10-14-30(45)29(16-25)44(46,47)48)61-35-18-31(39-51-32(21-62-39)22(2)3)50-36-23(4)34(60-8)15-13-28(35)36/h9-10,13-16,18,21-22,24,26-27,33,37,49H,1,11-12,17,19-20H2,2-8H3,(H,52,55)(H,53,57).

What are the key properties of N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?

N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide has a molecular weight of 915.04 g/mol, XLogP of 7.50, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 75167277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).