N-[1-[[(2R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

C31H36F2N6O4S — CID 73331986

About N-[1-[[(2R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

N-[1-[[(2R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (PubChem CID 73331986) has the molecular formula C31H36F2N6O4S and a molecular weight of 626.73 g/mol. Its IUPAC name is N-[1-[[(2R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(2R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
• PubChem CID: 73331986
• Molecular Formula: C31H36F2N6O4S
• Molecular Weight: 626.73 g/mol
• Exact Mass: 626.25
• IUPAC Name: N-[1-[[(2R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)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)nc2cc(CO)ccc21)CN1CCOCC1
• InChI: InChI=1S/C31H36F2N6O4S/c1-31(2,19-37-10-12-43-13-11-37)15-21(16-34)29(42)38-9-3-4-22(38)17-39-24-6-5-20(18-40)14-23(24)35-30(39)36-28(41)26-8-7-25(44-26)27(32)33/h5-8,14-15,22,27,40H,3-4,9-13,17-19H2,1-2H3,(H,35,36,41)/b21-15+/t22-/m1/s1
• InChIKey: YIOJNOPENJTVBP-ONQWYEKWSA-N
• XLogP: 4.58
• TPSA: 123.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.73
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?

The IUPAC name of N-[1-[[(2R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (CID 73331986) is N-[1-[[(2R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.

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

The canonical SMILES for N-[1-[[(2R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)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)nc2cc(CO)ccc21)CN1CCOCC1.

What is the InChIKey of N-[1-[[(2R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?

The InChIKey is YIOJNOPENJTVBP-ONQWYEKWSA-N. The full InChI is InChI=1S/C31H36F2N6O4S/c1-31(2,19-37-10-12-43-13-11-37)15-21(16-34)29(42)38-9-3-4-22(38)17-39-24-6-5-20(18-40)14-23(24)35-30(39)36-28(41)26-8-7-25(44-26)27(32)33/h5-8,14-15,22,27,40H,3-4,9-13,17-19H2,1-2H3,(H,35,36,41)/b21-15+/t22-/m1/s1.

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

N-[1-[[(2R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide has a molecular weight of 626.73 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 73331986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).