1-[2-[3-(1,1-difluorobut-2-enyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide

C40H46F3N5O6S — CID 91141000

About 1-[2-[3-(1,1-difluorobut-2-enyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide

1-[2-[3-(1,1-difluorobut-2-enyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide (PubChem CID 91141000) has the molecular formula C40H46F3N5O6S and a molecular weight of 781.90 g/mol. Its IUPAC name is 1-[2-[3-(1,1-difluorobut-2-enyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-(1,1-difluorobut-2-enyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide
• PubChem CID: 91141000
• Molecular Formula: C40H46F3N5O6S
• Molecular Weight: 781.90 g/mol
• Exact Mass: 781.31
• IUPAC Name: 1-[2-[3-(1,1-difluorobut-2-enyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide
• SMILES: C=CC1CC1(NC(=O)C1CC(Oc2nccc3ccccc23)CN1C(=O)C(Nc1cc(F)cc(C(F)(F)C=CC)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C40H46F3N5O6S/c1-7-14-40(42,43)26-18-27(41)20-28(19-26)45-32(37(3,4)5)35(50)48-23-29(54-34-30-12-10-9-11-24(30)13-17-44-34)21-31(48)33(49)46-39(22-25(39)8-2)36(51)47-55(52,53)38(6)15-16-38/h7-14,17-20,25,29,31-32,45H,2,15-16,21-23H2,1,3-6H3,(H,46,49)(H,47,51)
• InChIKey: HEHHOBHSDPJPDW-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 146.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.90
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(1,1-difluorobut-2-enyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[3-(1,1-difluorobut-2-enyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide (CID 91141000) is 1-[2-[3-(1,1-difluorobut-2-enyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[3-(1,1-difluorobut-2-enyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[3-(1,1-difluorobut-2-enyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide is C=CC1CC1(NC(=O)C1CC(Oc2nccc3ccccc23)CN1C(=O)C(Nc1cc(F)cc(C(F)(F)C=CC)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of 1-[2-[3-(1,1-difluorobut-2-enyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide?

The InChIKey is HEHHOBHSDPJPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46F3N5O6S/c1-7-14-40(42,43)26-18-27(41)20-28(19-26)45-32(37(3,4)5)35(50)48-23-29(54-34-30-12-10-9-11-24(30)13-17-44-34)21-31(48)33(49)46-39(22-25(39)8-2)36(51)47-55(52,53)38(6)15-16-38/h7-14,17-20,25,29,31-32,45H,2,15-16,21-23H2,1,3-6H3,(H,46,49)(H,47,51).

What are the key properties of 1-[2-[3-(1,1-difluorobut-2-enyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide?

1-[2-[3-(1,1-difluorobut-2-enyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide has a molecular weight of 781.90 g/mol, XLogP of 5.98, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(1,1-difluorobut-2-enyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide is sourced from PubChem (CID 91141000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).