N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-(oxan-2-yl)-N'-piperazin-1-ylbenzohydrazide

C30H32F2N6O2 — CID 172689384

IUPACN-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-(oxan-2-yl)-N'-piperazin-1-ylbenzohydrazide
SMILESO=C(c1ccccc1)N(N(C1CCCCO1)N1CCNCC1)n1ncc2cc(Cc3cc(F)cc(F)c3)ccc21
InChIInChI=1S/C30H32F2N6O2/c31-26-18-23(19-27(32)20-26)16-22-9-10-28-25(17-22)21-34-36(28)38(30(39)24-6-2-1-3-7-24)37(29-8-4-5-15-40-29)35-13-11-33-12-14-35/h1-3,6-7,9-10,17-21,29,33H,4-5,8,11-16H2
InChIKeyBLVSZQWFBMRDRA-UHFFFAOYSA-N
MW546.62 g/mol
LogP4.25
Rot. Bonds7

About N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-(oxan-2-yl)-N'-piperazin-1-ylbenzohydrazide

N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-(oxan-2-yl)-N'-piperazin-1-ylbenzohydrazide (PubChem CID 172689384) has the molecular formula C30H32F2N6O2 and a molecular weight of 546.62 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-(oxan-2-yl)-N'-piperazin-1-ylbenzohydrazide.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-(oxan-2-yl)-N'-piperazin-1-ylbenzohydrazide
PubChem CID172689384
Molecular FormulaC30H32F2N6O2
Molecular Weight546.62 g/mol
Exact Mass546.26
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-(oxan-2-yl)-N'-piperazin-1-ylbenzohydrazide
SMILESO=C(c1ccccc1)N(N(C1CCCCO1)N1CCNCC1)n1ncc2cc(Cc3cc(F)cc(F)c3)ccc21
InChIInChI=1S/C30H32F2N6O2/c31-26-18-23(19-27(32)20-26)16-22-9-10-28-25(17-22)21-34-36(28)38(30(39)24-6-2-1-3-7-24)37(29-8-4-5-15-40-29)35-13-11-33-12-14-35/h1-3,6-7,9-10,17-21,29,33H,4-5,8,11-16H2
InChIKeyBLVSZQWFBMRDRA-UHFFFAOYSA-N
XLogP4.25
TPSA65.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 54.25
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'-(oxan-2-yl)-N'-piperazin-1-ylbenzohydrazide?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-(oxan-2-yl)-N'-piperazin-1-ylbenzohydrazide (CID 172689384) is N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-(oxan-2-yl)-N'-piperazin-1-ylbenzohydrazide.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-(oxan-2-yl)-N'-piperazin-1-ylbenzohydrazide?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-(oxan-2-yl)-N'-piperazin-1-ylbenzohydrazide is O=C(c1ccccc1)N(N(C1CCCCO1)N1CCNCC1)n1ncc2cc(Cc3cc(F)cc(F)c3)ccc21.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-(oxan-2-yl)-N'-piperazin-1-ylbenzohydrazide?
The InChIKey is BLVSZQWFBMRDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O2/c31-26-18-23(19-27(32)20-26)16-22-9-10-28-25(17-22)21-34-36(28)38(30(39)24-6-2-1-3-7-24)37(29-8-4-5-15-40-29)35-13-11-33-12-14-35/h1-3,6-7,9-10,17-21,29,33H,4-5,8,11-16H2.
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-(oxan-2-yl)-N'-piperazin-1-ylbenzohydrazide?
N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-(oxan-2-yl)-N'-piperazin-1-ylbenzohydrazide has a molecular weight of 546.62 g/mol, XLogP of 4.25, 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'-(oxan-2-yl)-N'-piperazin-1-ylbenzohydrazide is sourced from PubChem (CID 172689384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).