N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

C31H38F2N6O2S — CID 140682829

About N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (PubChem CID 140682829) has the molecular formula C31H38F2N6O2S and a molecular weight of 596.75 g/mol. Its IUPAC name is N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
• PubChem CID: 140682829
• Molecular Formula: C31H38F2N6O2S
• Molecular Weight: 596.75 g/mol
• Exact Mass: 596.27
• IUPAC Name: N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
• SMILES: CC(C)C=C(C#N)C(=O)N1CCCC1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2ccc(CNCC(C)(C)C)cc21
• InChI: InChI=1S/C31H38F2N6O2S/c1-19(2)13-21(15-34)29(41)38-12-6-7-22(38)17-39-24-14-20(16-35-18-31(3,4)5)8-9-23(24)36-30(39)37-28(40)26-11-10-25(42-26)27(32)33/h8-11,13-14,19,22,27,35H,6-7,12,16-18H2,1-5H3,(H,36,37,40)
• InChIKey: CQFUHGVGRCZEJT-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 103.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.75
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?

The IUPAC name of N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (CID 140682829) is N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.

What is the SMILES notation for N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?

The canonical SMILES for N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is CC(C)C=C(C#N)C(=O)N1CCCC1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2ccc(CNCC(C)(C)C)cc21.

What is the InChIKey of N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?

The InChIKey is CQFUHGVGRCZEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N6O2S/c1-19(2)13-21(15-34)29(41)38-12-6-7-22(38)17-39-24-14-20(16-35-18-31(3,4)5)8-9-23(24)36-30(39)37-28(40)26-11-10-25(42-26)27(32)33/h8-11,13-14,19,22,27,35H,6-7,12,16-18H2,1-5H3,(H,36,37,40).

What are the key properties of N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?

N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide has a molecular weight of 596.75 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 140682829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).