N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-2-yl]benzohydrazide

C31H34F2N6O2 — CID 172837148

About N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-2-yl]benzohydrazide

N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-2-yl]benzohydrazide (PubChem CID 172837148) has the molecular formula C31H34F2N6O2 and a molecular weight of 560.65 g/mol. Its IUPAC name is N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-2-yl]benzohydrazide.

Molecular Properties

• Compound Name: N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-2-yl]benzohydrazide
• PubChem CID: 172837148
• Molecular Formula: C31H34F2N6O2
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.27
• IUPAC Name: N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-2-yl]benzohydrazide
• SMILES: CN1CCN(C2(N(NC(=O)c3ccccc3)n3ncc4cc(Cc5cc(F)cc(F)c5)ccc43)CCCCO2)CC1
• InChI: InChI=1S/C31H34F2N6O2/c1-36-12-14-37(15-13-36)31(11-5-6-16-41-31)39(35-30(40)25-7-3-2-4-8-25)38-29-10-9-23(18-26(29)22-34-38)17-24-19-27(32)21-28(33)20-24/h2-4,7-10,18-22H,5-6,11-17H2,1H3,(H,35,40)
• InChIKey: WHMJVBSGKDEMLQ-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 65.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-2-yl]benzohydrazide?

The IUPAC name of N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-2-yl]benzohydrazide (CID 172837148) is N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-2-yl]benzohydrazide.

What is the SMILES notation for N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-2-yl]benzohydrazide?

The canonical SMILES for N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-2-yl]benzohydrazide is CN1CCN(C2(N(NC(=O)c3ccccc3)n3ncc4cc(Cc5cc(F)cc(F)c5)ccc43)CCCCO2)CC1.

What is the InChIKey of N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-2-yl]benzohydrazide?

The InChIKey is WHMJVBSGKDEMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N6O2/c1-36-12-14-37(15-13-36)31(11-5-6-16-41-31)39(35-30(40)25-7-3-2-4-8-25)38-29-10-9-23(18-26(29)22-34-38)17-24-19-27(32)21-28(33)20-24/h2-4,7-10,18-22H,5-6,11-17H2,1H3,(H,35,40).

What are the key properties of N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-2-yl]benzohydrazide?

N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-2-yl]benzohydrazide has a molecular weight of 560.65 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-2-yl]benzohydrazide is sourced from PubChem (CID 172837148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).