N-[1-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

C33H42F2N6O2S — CID 123965739

About N-[1-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

N-[1-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (PubChem CID 123965739) has the molecular formula C33H42F2N6O2S and a molecular weight of 624.80 g/mol. Its IUPAC name is N-[1-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
• PubChem CID: 123965739
• Molecular Formula: C33H42F2N6O2S
• Molecular Weight: 624.80 g/mol
• Exact Mass: 624.31
• IUPAC Name: N-[1-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
• SMILES: CC(NCc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2CC1CCCN1C(=O)C(C#N)=CC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C33H42F2N6O2S/c1-20(33(5,6)7)37-18-21-10-11-25-24(15-21)38-31(39-29(42)27-13-12-26(44-27)28(34)35)41(25)19-23-9-8-14-40(23)30(43)22(17-36)16-32(2,3)4/h10-13,15-16,20,23,28,37H,8-9,14,18-19H2,1-7H3,(H,38,39,42)
• InChIKey: VNEXWKVPCVGXBO-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 103.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.80
LogP ≤ 5	7.30
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-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?

The IUPAC name of N-[1-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (CID 123965739) is N-[1-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.

What is the SMILES notation for N-[1-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?

The canonical SMILES for N-[1-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is CC(NCc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2CC1CCCN1C(=O)C(C#N)=CC(C)(C)C)C(C)(C)C.

What is the InChIKey of N-[1-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?

The InChIKey is VNEXWKVPCVGXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F2N6O2S/c1-20(33(5,6)7)37-18-21-10-11-25-24(15-21)38-31(39-29(42)27-13-12-26(44-27)28(34)35)41(25)19-23-9-8-14-40(23)30(43)22(17-36)16-32(2,3)4/h10-13,15-16,20,23,28,37H,8-9,14,18-19H2,1-7H3,(H,38,39,42).

What are the key properties of N-[1-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?

N-[1-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide has a molecular weight of 624.80 g/mol, XLogP of 7.30, 9 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-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 123965739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).