1-[[1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide

C31H36F2N6O3S — CID 90044235

IUPAC1-[[1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide
SMILESCC(C)/C=C(\C#N)C(=O)N1CCCC1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2cc(C(=O)NCC(C)(C)C)ccc21
InChIInChI=1S/C31H36F2N6O3S/c1-18(2)13-20(15-34)29(42)38-12-6-7-21(38)16-39-23-9-8-19(27(40)35-17-31(3,4)5)14-22(23)36-30(39)37-28(41)25-11-10-24(43-25)26(32)33/h8-11,13-14,18,21,26H,6-7,12,16-17H2,1-5H3,(H,35,40)(H,36,37,41)/b20-13+
InChIKeyLLALGXHBYYQCKB-DEDYPNTBSA-N
MW610.73 g/mol
LogP6.16
Rot. Bonds9

About 1-[[1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide

1-[[1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide (PubChem CID 90044235) has the molecular formula C31H36F2N6O3S and a molecular weight of 610.73 g/mol. Its IUPAC name is 1-[[1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[[1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide
PubChem CID90044235
Molecular FormulaC31H36F2N6O3S
Molecular Weight610.73 g/mol
Exact Mass610.25
IUPAC Name1-[[1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide
SMILESCC(C)/C=C(\C#N)C(=O)N1CCCC1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2cc(C(=O)NCC(C)(C)C)ccc21
InChIInChI=1S/C31H36F2N6O3S/c1-18(2)13-20(15-34)29(42)38-12-6-7-21(38)16-39-23-9-8-19(27(40)35-17-31(3,4)5)14-22(23)36-30(39)37-28(41)25-11-10-24(43-25)26(32)33/h8-11,13-14,18,21,26H,6-7,12,16-17H2,1-5H3,(H,35,40)(H,36,37,41)/b20-13+
InChIKeyLLALGXHBYYQCKB-DEDYPNTBSA-N
XLogP6.16
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 56.16
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'}

Analyze 1-[[1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[[1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide (CID 90044235) is 1-[[1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[[1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[[1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide is CC(C)/C=C(\C#N)C(=O)N1CCCC1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2cc(C(=O)NCC(C)(C)C)ccc21.
What is the InChIKey of 1-[[1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide?
The InChIKey is LLALGXHBYYQCKB-DEDYPNTBSA-N. The full InChI is InChI=1S/C31H36F2N6O3S/c1-18(2)13-20(15-34)29(42)38-12-6-7-21(38)16-39-23-9-8-19(27(40)35-17-31(3,4)5)14-22(23)36-30(39)37-28(41)25-11-10-24(43-25)26(32)33/h8-11,13-14,18,21,26H,6-7,12,16-17H2,1-5H3,(H,35,40)(H,36,37,41)/b20-13+.
What are the key properties of 1-[[1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide?
1-[[1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide has a molecular weight of 610.73 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 90044235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).