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

C30H34F2N6O2 — CID 172788545

IUPACN'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[(2R)-1-methoxypropan-2-yl]-2-(4-methylpiperazin-1-yl)benzohydrazide
SMILESCOC[C@@H](C)N(NC(=O)c1ccccc1N1CCN(C)CC1)n1ncc2cc(Cc3cc(F)cc(F)c3)ccc21
InChIInChI=1S/C30H34F2N6O2/c1-21(20-40-3)37(34-30(39)27-6-4-5-7-29(27)36-12-10-35(2)11-13-36)38-28-9-8-22(15-24(28)19-33-38)14-23-16-25(31)18-26(32)17-23/h4-9,15-19,21H,10-14,20H2,1-3H3,(H,34,39)/t21-/m1/s1
InChIKeyPFYREFGNNMYPFA-OAQYLSRUSA-N
MW548.64 g/mol
LogP3.97
Rot. Bonds9

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

N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[(2R)-1-methoxypropan-2-yl]-2-(4-methylpiperazin-1-yl)benzohydrazide (PubChem CID 172788545) has the molecular formula C30H34F2N6O2 and a molecular weight of 548.64 g/mol. Its IUPAC name is N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[(2R)-1-methoxypropan-2-yl]-2-(4-methylpiperazin-1-yl)benzohydrazide.

Molecular Properties

Compound NameN'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[(2R)-1-methoxypropan-2-yl]-2-(4-methylpiperazin-1-yl)benzohydrazide
PubChem CID172788545
Molecular FormulaC30H34F2N6O2
Molecular Weight548.64 g/mol
Exact Mass548.27
IUPAC NameN'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[(2R)-1-methoxypropan-2-yl]-2-(4-methylpiperazin-1-yl)benzohydrazide
SMILESCOC[C@@H](C)N(NC(=O)c1ccccc1N1CCN(C)CC1)n1ncc2cc(Cc3cc(F)cc(F)c3)ccc21
InChIInChI=1S/C30H34F2N6O2/c1-21(20-40-3)37(34-30(39)27-6-4-5-7-29(27)36-12-10-35(2)11-13-36)38-28-9-8-22(15-24(28)19-33-38)14-23-16-25(31)18-26(32)17-23/h4-9,15-19,21H,10-14,20H2,1-3H3,(H,34,39)/t21-/m1/s1
InChIKeyPFYREFGNNMYPFA-OAQYLSRUSA-N
XLogP3.97
TPSA65.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 53.97
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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Related Compounds

2-amino-N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide
CID 172791698
2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide
CID 172718296
N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-2-yl]benzohydrazide
CID 172837148
N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-4-yl]benzohydrazide
CID 172782123
N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 152880361
N-[5-[1-(3,5-difluorophenyl)propan-2-yl]indazol-1-yl]-3-[3-(methoxymethoxy)propylamino]-2-(4-methylpiperazin-1-yl)benzamide
CID 172711886
2-[4-(2-methoxyethyl)piperazin-1-yl]benzamide
CID 91343454
N-[1-(2-methoxyphenyl)ethyl]-2-(4-methylpiperazin-1-yl)benzamide
CID 154834422
1-[2-(4-methylpiperazin-1-yl)phenyl]ethanone
CID 21404567
N-[2-(4-methylpiperazin-1-yl)phenyl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 17476474
N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide
CID 146955895
N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide
CID 149293464

Frequently Asked Questions

What is the IUPAC name of N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[(2R)-1-methoxypropan-2-yl]-2-(4-methylpiperazin-1-yl)benzohydrazide?
The IUPAC name of N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[(2R)-1-methoxypropan-2-yl]-2-(4-methylpiperazin-1-yl)benzohydrazide (CID 172788545) is N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[(2R)-1-methoxypropan-2-yl]-2-(4-methylpiperazin-1-yl)benzohydrazide.
What is the SMILES notation for N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[(2R)-1-methoxypropan-2-yl]-2-(4-methylpiperazin-1-yl)benzohydrazide?
The canonical SMILES for N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[(2R)-1-methoxypropan-2-yl]-2-(4-methylpiperazin-1-yl)benzohydrazide is COC[C@@H](C)N(NC(=O)c1ccccc1N1CCN(C)CC1)n1ncc2cc(Cc3cc(F)cc(F)c3)ccc21.
What is the InChIKey of N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[(2R)-1-methoxypropan-2-yl]-2-(4-methylpiperazin-1-yl)benzohydrazide?
The InChIKey is PFYREFGNNMYPFA-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H34F2N6O2/c1-21(20-40-3)37(34-30(39)27-6-4-5-7-29(27)36-12-10-35(2)11-13-36)38-28-9-8-22(15-24(28)19-33-38)14-23-16-25(31)18-26(32)17-23/h4-9,15-19,21H,10-14,20H2,1-3H3,(H,34,39)/t21-/m1/s1.
What are the key properties of N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[(2R)-1-methoxypropan-2-yl]-2-(4-methylpiperazin-1-yl)benzohydrazide?
N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[(2R)-1-methoxypropan-2-yl]-2-(4-methylpiperazin-1-yl)benzohydrazide has a molecular weight of 548.64 g/mol, XLogP of 3.97, 9 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'-[(2R)-1-methoxypropan-2-yl]-2-(4-methylpiperazin-1-yl)benzohydrazide is sourced from PubChem (CID 172788545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).