(2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethoxy)anilino]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide

C48H56F4N6O8S2 — CID 88958297

About (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethoxy)anilino]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethoxy)anilino]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide (PubChem CID 88958297) has the molecular formula C48H56F4N6O8S2 and a molecular weight of 985.14 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethoxy)anilino]non-8-enoyl]-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: (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethoxy)anilino]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
• PubChem CID: 88958297
• Molecular Formula: C48H56F4N6O8S2
• Molecular Weight: 985.14 g/mol
• Exact Mass: 984.35
• IUPAC Name: (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethoxy)anilino]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
• SMILES: C=CCCCCC[C@H](Nc1ccc(F)c(OC(F)(F)F)c1)C(=O)N1C[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C=C
• InChI: InChI=1S/C48H56F4N6O8S2/c1-8-10-11-12-13-14-34(53-30-15-17-33(49)40(21-30)66-48(50,51)52)44(60)58-25-31(22-37(58)42(59)56-47(24-29(47)9-2)45(61)57-68(62,63)46(6)19-20-46)65-39-23-35(43-55-36(26-67-43)27(3)4)54-41-28(5)38(64-7)18-16-32(39)41/h8-9,15-18,21,23,26-27,29,31,34,37,53H,1-2,10-14,19-20,22,24-25H2,3-7H3,(H,56,59)(H,57,61)/t29-,31-,34+,37+,47-/m1/s1
• InChIKey: BHIWVKRBCNBRND-INYIQRKSSA-N
• XLogP: 8.86
• TPSA: 178.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.14
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethoxy)anilino]non-8-enoyl]-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 (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethoxy)anilino]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide (CID 88958297) is (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethoxy)anilino]non-8-enoyl]-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 (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethoxy)anilino]non-8-enoyl]-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 (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethoxy)anilino]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide is C=CCCCCC[C@H](Nc1ccc(F)c(OC(F)(F)F)c1)C(=O)N1C[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C=C.

What is the InChIKey of (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethoxy)anilino]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The InChIKey is BHIWVKRBCNBRND-INYIQRKSSA-N. The full InChI is InChI=1S/C48H56F4N6O8S2/c1-8-10-11-12-13-14-34(53-30-15-17-33(49)40(21-30)66-48(50,51)52)44(60)58-25-31(22-37(58)42(59)56-47(24-29(47)9-2)45(61)57-68(62,63)46(6)19-20-46)65-39-23-35(43-55-36(26-67-43)27(3)4)54-41-28(5)38(64-7)18-16-32(39)41/h8-9,15-18,21,23,26-27,29,31,34,37,53H,1-2,10-14,19-20,22,24-25H2,3-7H3,(H,56,59)(H,57,61)/t29-,31-,34+,37+,47-/m1/s1.

What are the key properties of (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethoxy)anilino]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?

(2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethoxy)anilino]non-8-enoyl]-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 985.14 g/mol, XLogP of 8.86, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethoxy)anilino]non-8-enoyl]-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 88958297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).