1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]benzimidazole-5-carboxamide

C33H40F2N6O3S — CID 90045261

IUPAC1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]benzimidazole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C[C@H]1CCCN1C(=O)/C(C#N)=C/C(C)(C)C)C(C)(C)C
InChIInChI=1S/C33H40F2N6O3S/c1-19(33(5,6)7)37-28(42)20-10-11-24-23(15-20)38-31(39-29(43)26-13-12-25(45-26)27(34)35)41(24)18-22-9-8-14-40(22)30(44)21(17-36)16-32(2,3)4/h10-13,15-16,19,22,27H,8-9,14,18H2,1-7H3,(H,37,42)(H,38,39,43)/b21-16+/t19-,22+/m0/s1
InChIKeyOQOGKPJFTBYENU-YKZDWTKESA-N
MW638.79 g/mol
LogP6.94
Rot. Bonds8

About 1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]benzimidazole-5-carboxamide

1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]benzimidazole-5-carboxamide (PubChem CID 90045261) has the molecular formula C33H40F2N6O3S and a molecular weight of 638.79 g/mol. Its IUPAC name is 1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]benzimidazole-5-carboxamide
PubChem CID90045261
Molecular FormulaC33H40F2N6O3S
Molecular Weight638.79 g/mol
Exact Mass638.29
IUPAC Name1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]benzimidazole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C[C@H]1CCCN1C(=O)/C(C#N)=C/C(C)(C)C)C(C)(C)C
InChIInChI=1S/C33H40F2N6O3S/c1-19(33(5,6)7)37-28(42)20-10-11-24-23(15-20)38-31(39-29(43)26-13-12-25(45-26)27(34)35)41(24)18-22-9-8-14-40(22)30(44)21(17-36)16-32(2,3)4/h10-13,15-16,19,22,27H,8-9,14,18H2,1-7H3,(H,37,42)(H,38,39,43)/b21-16+/t19-,22+/m0/s1
InChIKeyOQOGKPJFTBYENU-YKZDWTKESA-N
XLogP6.94
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.79
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]benzimidazole-5-carboxamide?
The IUPAC name of 1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]benzimidazole-5-carboxamide (CID 90045261) is 1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]benzimidazole-5-carboxamide is C[C@H](NC(=O)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C[C@H]1CCCN1C(=O)/C(C#N)=C/C(C)(C)C)C(C)(C)C.
What is the InChIKey of 1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]benzimidazole-5-carboxamide?
The InChIKey is OQOGKPJFTBYENU-YKZDWTKESA-N. The full InChI is InChI=1S/C33H40F2N6O3S/c1-19(33(5,6)7)37-28(42)20-10-11-24-23(15-20)38-31(39-29(43)26-13-12-25(45-26)27(34)35)41(24)18-22-9-8-14-40(22)30(44)21(17-36)16-32(2,3)4/h10-13,15-16,19,22,27H,8-9,14,18H2,1-7H3,(H,37,42)(H,38,39,43)/b21-16+/t19-,22+/m0/s1.
What are the key properties of 1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]benzimidazole-5-carboxamide?
1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]benzimidazole-5-carboxamide has a molecular weight of 638.79 g/mol, XLogP of 6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 90045261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).