[1-[2-[3-(1,1-difluoroprop-2-enyl)anilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C39H48F3N5O7S — CID 90696863

About [1-[2-[3-(1,1-difluoroprop-2-enyl)anilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[1-[2-[3-(1,1-difluoroprop-2-enyl)anilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 90696863) has the molecular formula C39H48F3N5O7S and a molecular weight of 787.90 g/mol. Its IUPAC name is [1-[2-[3-(1,1-difluoroprop-2-enyl)anilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [1-[2-[3-(1,1-difluoroprop-2-enyl)anilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 90696863
• Molecular Formula: C39H48F3N5O7S
• Molecular Weight: 787.90 g/mol
• Exact Mass: 787.32
• IUPAC Name: [1-[2-[3-(1,1-difluoroprop-2-enyl)anilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: C=CC(F)(F)c1cccc(NC(C(=O)N2CC(OC(=O)N3Cc4cccc(F)c4C3)CC2C(=O)NC2(C(=O)NS(=O)(=O)C3(C)CC3)CC2CC)C(C)(C)C)c1
• InChI: InChI=1S/C39H48F3N5O7S/c1-7-24-19-38(24,34(50)45-55(52,53)37(6)15-16-37)44-32(48)30-18-27(54-35(51)46-20-23-11-9-14-29(40)28(23)22-46)21-47(30)33(49)31(36(3,4)5)43-26-13-10-12-25(17-26)39(41,42)8-2/h8-14,17,24,27,30-31,43H,2,7,15-16,18-22H2,1,3-6H3,(H,44,48)(H,45,50)
• InChIKey: AAEKFKOZQMCVRT-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 154.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.90
LogP ≤ 5	5.34
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-difluoroprop-2-enyl)anilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [1-[2-[3-(1,1-difluoroprop-2-enyl)anilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 90696863) is [1-[2-[3-(1,1-difluoroprop-2-enyl)anilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [1-[2-[3-(1,1-difluoroprop-2-enyl)anilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [1-[2-[3-(1,1-difluoroprop-2-enyl)anilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C=CC(F)(F)c1cccc(NC(C(=O)N2CC(OC(=O)N3Cc4cccc(F)c4C3)CC2C(=O)NC2(C(=O)NS(=O)(=O)C3(C)CC3)CC2CC)C(C)(C)C)c1.

What is the InChIKey of [1-[2-[3-(1,1-difluoroprop-2-enyl)anilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is AAEKFKOZQMCVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48F3N5O7S/c1-7-24-19-38(24,34(50)45-55(52,53)37(6)15-16-37)44-32(48)30-18-27(54-35(51)46-20-23-11-9-14-29(40)28(23)22-46)21-47(30)33(49)31(36(3,4)5)43-26-13-10-12-25(17-26)39(41,42)8-2/h8-14,17,24,27,30-31,43H,2,7,15-16,18-22H2,1,3-6H3,(H,44,48)(H,45,50).

What are the key properties of [1-[2-[3-(1,1-difluoroprop-2-enyl)anilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[1-[2-[3-(1,1-difluoroprop-2-enyl)anilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 787.90 g/mol, XLogP of 5.34, 12 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-difluoroprop-2-enyl)anilino]-3,3-dimethylbutanoyl]-5-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 90696863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).