1-[[(2R)-1-(2-cyanoprop-2-enoyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide

C28H30F2N6O3S — CID 154018512

About 1-[[(2R)-1-(2-cyanoprop-2-enoyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide

1-[[(2R)-1-(2-cyanoprop-2-enoyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide (PubChem CID 154018512) has the molecular formula C28H30F2N6O3S and a molecular weight of 568.65 g/mol. Its IUPAC name is 1-[[(2R)-1-(2-cyanoprop-2-enoyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[[(2R)-1-(2-cyanoprop-2-enoyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide
• PubChem CID: 154018512
• Molecular Formula: C28H30F2N6O3S
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.21
• IUPAC Name: 1-[[(2R)-1-(2-cyanoprop-2-enoyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide
• SMILES: 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
• InChI: InChI=1S/C28H30F2N6O3S/c1-16(13-31)26(39)35-11-5-6-18(35)14-36-20-8-7-17(24(37)32-15-28(2,3)4)12-19(20)33-27(36)34-25(38)22-10-9-21(40-22)23(29)30/h7-10,12,18,23H,1,5-6,11,14-15H2,2-4H3,(H,32,37)(H,33,34,38)/t18-/m1/s1
• InChIKey: JAYJAHOURVPWFG-GOSISDBHSA-N
• XLogP: 5.13
• TPSA: 120.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	5.13
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 1-[[(2R)-1-(2-cyanoprop-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-(2-cyanoprop-2-enoyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide (CID 154018512) is 1-[[(2R)-1-(2-cyanoprop-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-(2-cyanoprop-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-(2-cyanoprop-2-enoyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide is 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-(2-cyanoprop-2-enoyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide?

The InChIKey is JAYJAHOURVPWFG-GOSISDBHSA-N. The full InChI is InChI=1S/C28H30F2N6O3S/c1-16(13-31)26(39)35-11-5-6-18(35)14-36-20-8-7-17(24(37)32-15-28(2,3)4)12-19(20)33-27(36)34-25(38)22-10-9-21(40-22)23(29)30/h7-10,12,18,23H,1,5-6,11,14-15H2,2-4H3,(H,32,37)(H,33,34,38)/t18-/m1/s1.

What are the key properties of 1-[[(2R)-1-(2-cyanoprop-2-enoyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide?

1-[[(2R)-1-(2-cyanoprop-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 568.65 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R)-1-(2-cyanoprop-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 154018512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).