N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide;3,3-difluoro-2-methylbut-1-ene

C37H37F2N7O2 — CID 143419542

About N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide;3,3-difluoro-2-methylbut-1-ene

N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide;3,3-difluoro-2-methylbut-1-ene (PubChem CID 143419542) has the molecular formula C37H37F2N7O2 and a molecular weight of 649.75 g/mol. Its IUPAC name is N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide;3,3-difluoro-2-methylbut-1-ene.

Molecular Properties

• Compound Name: N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide;3,3-difluoro-2-methylbut-1-ene
• PubChem CID: 143419542
• Molecular Formula: C37H37F2N7O2
• Molecular Weight: 649.75 g/mol
• Exact Mass: 649.30
• IUPAC Name: N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide;3,3-difluoro-2-methylbut-1-ene
• SMILES: C=C(C)C(C)(F)F.CC(C)CN(NC(=O)c1ccc(Cn2cnc(-c3ccccc3)c2-c2ccccc2)cc1)c1nc(C#N)ncc1O
• InChI: InChI=1S/C32H29N7O2.C5H8F2/c1-22(2)19-39(31-27(40)18-34-28(17-33)36-31)37-32(41)26-15-13-23(14-16-26)20-38-21-35-29(24-9-5-3-6-10-24)30(38)25-11-7-4-8-12-25;1-4(2)5(3,6)7/h3-16,18,21-22,40H,19-20H2,1-2H3,(H,37,41);1H2,2-3H3
• InChIKey: LDXNGGKDTWWACH-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 119.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide;3,3-difluoro-2-methylbut-1-ene?

The IUPAC name of N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide;3,3-difluoro-2-methylbut-1-ene (CID 143419542) is N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide;3,3-difluoro-2-methylbut-1-ene.

What is the SMILES notation for N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide;3,3-difluoro-2-methylbut-1-ene?

The canonical SMILES for N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide;3,3-difluoro-2-methylbut-1-ene is C=C(C)C(C)(F)F.CC(C)CN(NC(=O)c1ccc(Cn2cnc(-c3ccccc3)c2-c2ccccc2)cc1)c1nc(C#N)ncc1O.

What is the InChIKey of N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide;3,3-difluoro-2-methylbut-1-ene?

The InChIKey is LDXNGGKDTWWACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O2.C5H8F2/c1-22(2)19-39(31-27(40)18-34-28(17-33)36-31)37-32(41)26-15-13-23(14-16-26)20-38-21-35-29(24-9-5-3-6-10-24)30(38)25-11-7-4-8-12-25;1-4(2)5(3,6)7/h3-16,18,21-22,40H,19-20H2,1-2H3,(H,37,41);1H2,2-3H3.

What are the key properties of N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide;3,3-difluoro-2-methylbut-1-ene?

N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide;3,3-difluoro-2-methylbut-1-ene has a molecular weight of 649.75 g/mol, XLogP of 7.66, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide;3,3-difluoro-2-methylbut-1-ene is sourced from PubChem (CID 143419542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).