N-[1-[[(2R)-1-(2-cyano-4-methylpenta-2,3-dienoyl)pyrrolidin-2-yl]methyl]-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

C32H36F2N6O3S — CID 163754041

About N-[1-[[(2R)-1-(2-cyano-4-methylpenta-2,3-dienoyl)pyrrolidin-2-yl]methyl]-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

N-[1-[[(2R)-1-(2-cyano-4-methylpenta-2,3-dienoyl)pyrrolidin-2-yl]methyl]-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (PubChem CID 163754041) has the molecular formula C32H36F2N6O3S and a molecular weight of 622.74 g/mol. Its IUPAC name is N-[1-[[(2R)-1-(2-cyano-4-methylpenta-2,3-dienoyl)pyrrolidin-2-yl]methyl]-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(2R)-1-(2-cyano-4-methylpenta-2,3-dienoyl)pyrrolidin-2-yl]methyl]-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
• PubChem CID: 163754041
• Molecular Formula: C32H36F2N6O3S
• Molecular Weight: 622.74 g/mol
• Exact Mass: 622.25
• IUPAC Name: N-[1-[[(2R)-1-(2-cyano-4-methylpenta-2,3-dienoyl)pyrrolidin-2-yl]methyl]-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-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)nc2cc(CN3CC(C(C)(C)O)C3)ccc21
• InChI: InChI=1S/C32H36F2N6O3S/c1-19(2)12-21(14-35)30(42)39-11-5-6-23(39)18-40-25-8-7-20(15-38-16-22(17-38)32(3,4)43)13-24(25)36-31(40)37-29(41)27-10-9-26(44-27)28(33)34/h7-10,13,22-23,28,43H,5-6,11,15-18H2,1-4H3,(H,36,37,41)/t23-/m1/s1
• InChIKey: LSMJRYMLFOASIU-HSZRJFAPSA-N
• XLogP: 5.50
• TPSA: 114.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.74
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-4-methylpenta-2,3-dienoyl)pyrrolidin-2-yl]methyl]-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?

The IUPAC name of N-[1-[[(2R)-1-(2-cyano-4-methylpenta-2,3-dienoyl)pyrrolidin-2-yl]methyl]-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (CID 163754041) is N-[1-[[(2R)-1-(2-cyano-4-methylpenta-2,3-dienoyl)pyrrolidin-2-yl]methyl]-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.

What is the SMILES notation for N-[1-[[(2R)-1-(2-cyano-4-methylpenta-2,3-dienoyl)pyrrolidin-2-yl]methyl]-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?

The canonical SMILES for N-[1-[[(2R)-1-(2-cyano-4-methylpenta-2,3-dienoyl)pyrrolidin-2-yl]methyl]-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-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)nc2cc(CN3CC(C(C)(C)O)C3)ccc21.

What is the InChIKey of N-[1-[[(2R)-1-(2-cyano-4-methylpenta-2,3-dienoyl)pyrrolidin-2-yl]methyl]-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?

The InChIKey is LSMJRYMLFOASIU-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H36F2N6O3S/c1-19(2)12-21(14-35)30(42)39-11-5-6-23(39)18-40-25-8-7-20(15-38-16-22(17-38)32(3,4)43)13-24(25)36-31(40)37-29(41)27-10-9-26(44-27)28(33)34/h7-10,13,22-23,28,43H,5-6,11,15-18H2,1-4H3,(H,36,37,41)/t23-/m1/s1.

What are the key properties of N-[1-[[(2R)-1-(2-cyano-4-methylpenta-2,3-dienoyl)pyrrolidin-2-yl]methyl]-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?

N-[1-[[(2R)-1-(2-cyano-4-methylpenta-2,3-dienoyl)pyrrolidin-2-yl]methyl]-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide has a molecular weight of 622.74 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2R)-1-(2-cyano-4-methylpenta-2,3-dienoyl)pyrrolidin-2-yl]methyl]-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 163754041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).