N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-3-(difluoromethyl)benzamide

C33H40F2N6O2 — CID 140682823

About N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-3-(difluoromethyl)benzamide

N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-3-(difluoromethyl)benzamide (PubChem CID 140682823) has the molecular formula C33H40F2N6O2 and a molecular weight of 590.72 g/mol. Its IUPAC name is N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-3-(difluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-3-(difluoromethyl)benzamide
• PubChem CID: 140682823
• Molecular Formula: C33H40F2N6O2
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.32
• IUPAC Name: N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-3-(difluoromethyl)benzamide
• SMILES: CC(C)C=C(C#N)C(=O)N1CCCC1Cn1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(CNCC(C)(C)C)ccc21
• InChI: InChI=1S/C33H40F2N6O2/c1-21(2)14-25(17-36)31(43)40-13-7-10-26(40)19-41-28-12-11-22(18-37-20-33(3,4)5)15-27(28)38-32(41)39-30(42)24-9-6-8-23(16-24)29(34)35/h6,8-9,11-12,14-16,21,26,29,37H,7,10,13,18-20H2,1-5H3,(H,38,39,42)
• InChIKey: QKHAFOXBAADVOW-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 103.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-3-(difluoromethyl)benzamide?

The IUPAC name of N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-3-(difluoromethyl)benzamide (CID 140682823) is N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-3-(difluoromethyl)benzamide.

What is the SMILES notation for N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-3-(difluoromethyl)benzamide?

The canonical SMILES for N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-3-(difluoromethyl)benzamide is CC(C)C=C(C#N)C(=O)N1CCCC1Cn1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(CNCC(C)(C)C)ccc21.

What is the InChIKey of N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-3-(difluoromethyl)benzamide?

The InChIKey is QKHAFOXBAADVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2N6O2/c1-21(2)14-25(17-36)31(43)40-13-7-10-26(40)19-41-28-12-11-22(18-37-20-33(3,4)5)15-27(28)38-32(41)39-30(42)24-9-6-8-23(16-24)29(34)35/h6,8-9,11-12,14-16,21,26,29,37H,7,10,13,18-20H2,1-5H3,(H,38,39,42).

What are the key properties of N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-3-(difluoromethyl)benzamide?

N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-3-(difluoromethyl)benzamide has a molecular weight of 590.72 g/mol, XLogP of 6.46, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-3-(difluoromethyl)benzamide is sourced from PubChem (CID 140682823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).