N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-difluoroethylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide

C33H34F3N7O2S — CID 140855702

About N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-difluoroethylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide

N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-difluoroethylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide (PubChem CID 140855702) has the molecular formula C33H34F3N7O2S and a molecular weight of 649.74 g/mol. Its IUPAC name is N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-difluoroethylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-difluoroethylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide
• PubChem CID: 140855702
• Molecular Formula: C33H34F3N7O2S
• Molecular Weight: 649.74 g/mol
• Exact Mass: 649.24
• IUPAC Name: N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-difluoroethylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide
• SMILES: CC(C)(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(-c3ccnc(F)c3)s2)nc2cc(CNCC(F)F)ccc21
• InChI: InChI=1S/C33H34F3N7O2S/c1-33(2,3)15-22(16-37)31(45)42-12-4-5-23(42)19-43-25-7-6-20(17-38-18-28(34)35)13-24(25)40-32(43)41-30(44)27-9-8-26(46-27)21-10-11-39-29(36)14-21/h6-11,13-15,23,28,38H,4-5,12,17-19H2,1-3H3,(H,40,41,44)/t23-/m1/s1
• InChIKey: VBFQGTZFUNIWCR-HSZRJFAPSA-N
• XLogP: 6.39
• TPSA: 115.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.74
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-difluoroethylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide?

The IUPAC name of N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-difluoroethylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide (CID 140855702) is N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-difluoroethylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide.

What is the SMILES notation for N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-difluoroethylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide?

The canonical SMILES for N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-difluoroethylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide is CC(C)(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(-c3ccnc(F)c3)s2)nc2cc(CNCC(F)F)ccc21.

What is the InChIKey of N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-difluoroethylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide?

The InChIKey is VBFQGTZFUNIWCR-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H34F3N7O2S/c1-33(2,3)15-22(16-37)31(45)42-12-4-5-23(42)19-43-25-7-6-20(17-38-18-28(34)35)13-24(25)40-32(43)41-30(44)27-9-8-26(46-27)21-10-11-39-29(36)14-21/h6-11,13-15,23,28,38H,4-5,12,17-19H2,1-3H3,(H,40,41,44)/t23-/m1/s1.

What are the key properties of N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-difluoroethylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide?

N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-difluoroethylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide has a molecular weight of 649.74 g/mol, XLogP of 6.39, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(2,2-difluoroethylamino)methyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 140855702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).