1-[[(2R)-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 90045270

IUPAC1-[[(2R)-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)N1CCC[C@@H]1Cn1c(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+/t21-/m1/s1
InChIKeyLLALGXHBYYQCKB-NNVROAHOSA-N
MW610.73 g/mol
LogP6.16
Rot. Bonds9

About 1-[[(2R)-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-[[(2R)-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 90045270) has the molecular formula C31H36F2N6O3S and a molecular weight of 610.73 g/mol. Its IUPAC name is 1-[[(2R)-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-[[(2R)-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 CID90045270
Molecular FormulaC31H36F2N6O3S
Molecular Weight610.73 g/mol
Exact Mass610.25
IUPAC Name1-[[(2R)-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)N1CCC[C@@H]1Cn1c(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+/t21-/m1/s1
InChIKeyLLALGXHBYYQCKB-NNVROAHOSA-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-[[(2R)-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

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Related Compounds

CID 90044055
CID 90044055
CID 25190520
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CID 25190536
CID 25190536
CID 53494972
CID 53494972
CID 73442763
CID 73442763
CID 134277578
CID 134277578
CID 134277599
CID 134277599
CID 134277617
CID 134277617
CID 134277748
CID 134277748
CID 134277780
CID 134277780
CID 25190546
CID 25190546
CID 25190567
CID 25190567

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-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-[[(2R)-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 90045270) is 1-[[(2R)-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-[[(2R)-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-[[(2R)-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)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2cc(C(=O)NCC(C)(C)C)ccc21.
What is the InChIKey of 1-[[(2R)-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-NNVROAHOSA-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+/t21-/m1/s1.
What are the key properties of 1-[[(2R)-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-[[(2R)-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-[[(2R)-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 90045270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).