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

C30H34F2N6O3S — CID 140682790

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

N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (PubChem CID 140682790) has the molecular formula C30H34F2N6O3S and a molecular weight of 596.70 g/mol. Its IUPAC name is N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-(morpholin-4-ylmethyl)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]-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
• PubChem CID: 140682790
• Molecular Formula: C30H34F2N6O3S
• Molecular Weight: 596.70 g/mol
• Exact Mass: 596.24
• IUPAC Name: N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-(morpholin-4-ylmethyl)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)nc2cc(CN3CCOCC3)ccc21
• InChI: InChI=1S/C30H34F2N6O3S/c1-19(2)14-21(16-33)29(40)37-9-3-4-22(37)18-38-24-6-5-20(17-36-10-12-41-13-11-36)15-23(24)34-30(38)35-28(39)26-8-7-25(42-26)27(31)32/h5-8,14-15,19,22,27H,3-4,9-13,17-18H2,1-2H3,(H,34,35,39)
• InChIKey: ZRWPMNRGOJUQEC-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 103.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.70
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(morpholin-4-ylmethyl)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]-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (CID 140682790) is N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-(morpholin-4-ylmethyl)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]-5-(morpholin-4-ylmethyl)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]-5-(morpholin-4-ylmethyl)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)nc2cc(CN3CCOCC3)ccc21.

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

The InChIKey is ZRWPMNRGOJUQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N6O3S/c1-19(2)14-21(16-33)29(40)37-9-3-4-22(37)18-38-24-6-5-20(17-36-10-12-41-13-11-36)15-23(24)34-30(38)35-28(39)26-8-7-25(42-26)27(31)32/h5-8,14-15,19,22,27H,3-4,9-13,17-18H2,1-2H3,(H,34,35,39).

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

N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide has a molecular weight of 596.70 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-(morpholin-4-ylmethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 140682790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).