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

C31H34F2N6O2 — CID 172837148

IUPACN'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-2-yl]benzohydrazide
SMILESCN1CCN(C2(N(NC(=O)c3ccccc3)n3ncc4cc(Cc5cc(F)cc(F)c5)ccc43)CCCCO2)CC1
InChIInChI=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)
InChIKeyWHMJVBSGKDEMLQ-UHFFFAOYSA-N
MW560.65 g/mol
LogP4.29
Rot. Bonds7

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 NameN'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-2-yl]benzohydrazide
PubChem CID172837148
Molecular FormulaC31H34F2N6O2
Molecular Weight560.65 g/mol
Exact Mass560.27
IUPAC NameN'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-2-yl]benzohydrazide
SMILESCN1CCN(C2(N(NC(=O)c3ccccc3)n3ncc4cc(Cc5cc(F)cc(F)c5)ccc43)CCCCO2)CC1
InChIInChI=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)
InChIKeyWHMJVBSGKDEMLQ-UHFFFAOYSA-N
XLogP4.29
TPSA65.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).