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

C26H27F2N5O3S — CID 123359921

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

N-[1-[[(2R)-1-(2-cyano-5-hydroxy-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (PubChem CID 123359921) has the molecular formula C26H27F2N5O3S and a molecular weight of 527.60 g/mol. Its IUPAC name is N-[1-[[(2R)-1-(2-cyano-5-hydroxy-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(2R)-1-(2-cyano-5-hydroxy-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
• PubChem CID: 123359921
• Molecular Formula: C26H27F2N5O3S
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.18
• IUPAC Name: N-[1-[[(2R)-1-(2-cyano-5-hydroxy-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
• SMILES: CC(C)(C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2ccccc21)CO
• InChI: InChI=1S/C26H27F2N5O3S/c1-26(2,15-34)12-16(13-29)24(36)32-11-5-6-17(32)14-33-19-8-4-3-7-18(19)30-25(33)31-23(35)21-10-9-20(37-21)22(27)28/h3-4,7-10,12,17,22,34H,5-6,11,14-15H2,1-2H3,(H,30,31,35)/t17-/m1/s1
• InChIKey: MQEUGLCVJJZQIL-QGZVFWFLSA-N
• XLogP: 4.75
• TPSA: 111.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	4.75
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-[[(2R)-1-(2-cyano-5-hydroxy-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?

The IUPAC name of N-[1-[[(2R)-1-(2-cyano-5-hydroxy-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (CID 123359921) is N-[1-[[(2R)-1-(2-cyano-5-hydroxy-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.

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

The canonical SMILES for N-[1-[[(2R)-1-(2-cyano-5-hydroxy-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is CC(C)(C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2ccccc21)CO.

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

The InChIKey is MQEUGLCVJJZQIL-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H27F2N5O3S/c1-26(2,15-34)12-16(13-29)24(36)32-11-5-6-17(32)14-33-19-8-4-3-7-18(19)30-25(33)31-23(35)21-10-9-20(37-21)22(27)28/h3-4,7-10,12,17,22,34H,5-6,11,14-15H2,1-2H3,(H,30,31,35)/t17-/m1/s1.

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

N-[1-[[(2R)-1-(2-cyano-5-hydroxy-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide has a molecular weight of 527.60 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2R)-1-(2-cyano-5-hydroxy-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 123359921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).