[4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]-piperazin-1-ylmethanone

C27H25FN4O2 — CID 147646611

IUPAC[4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]-piperazin-1-ylmethanone
SMILESCOc1cc(F)cc(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCNCC5)cc4)n[nH]c3c2)c1
InChIInChI=1S/C27H25FN4O2/c1-34-23-15-21(14-22(28)17-23)20-7-8-24-25(30-31-26(24)16-20)9-4-18-2-5-19(6-3-18)27(33)32-12-10-29-11-13-32/h2-9,14-17,29H,10-13H2,1H3,(H,30,31)/b9-4+
InChIKeyGIRJETHGPPJUPS-RUDMXATFSA-N
MW456.52 g/mol
LogP4.59
Rot. Bonds5

About [4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]-piperazin-1-ylmethanone

[4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]-piperazin-1-ylmethanone (PubChem CID 147646611) has the molecular formula C27H25FN4O2 and a molecular weight of 456.52 g/mol. Its IUPAC name is [4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]-piperazin-1-ylmethanone
PubChem CID147646611
Molecular FormulaC27H25FN4O2
Molecular Weight456.52 g/mol
Exact Mass456.20
IUPAC Name[4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]-piperazin-1-ylmethanone
SMILESCOc1cc(F)cc(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCNCC5)cc4)n[nH]c3c2)c1
InChIInChI=1S/C27H25FN4O2/c1-34-23-15-21(14-22(28)17-23)20-7-8-24-25(30-31-26(24)16-20)9-4-18-2-5-19(6-3-18)27(33)32-12-10-29-11-13-32/h2-9,14-17,29H,10-13H2,1H3,(H,30,31)/b9-4+
InChIKeyGIRJETHGPPJUPS-RUDMXATFSA-N
XLogP4.59
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]-piperazin-1-ylmethanone (CID 147646611) is [4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]-piperazin-1-ylmethanone is COc1cc(F)cc(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCNCC5)cc4)n[nH]c3c2)c1.
What is the InChIKey of [4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]-piperazin-1-ylmethanone?
The InChIKey is GIRJETHGPPJUPS-RUDMXATFSA-N. The full InChI is InChI=1S/C27H25FN4O2/c1-34-23-15-21(14-22(28)17-23)20-7-8-24-25(30-31-26(24)16-20)9-4-18-2-5-19(6-3-18)27(33)32-12-10-29-11-13-32/h2-9,14-17,29H,10-13H2,1H3,(H,30,31)/b9-4+.
What are the key properties of [4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]-piperazin-1-ylmethanone?
[4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]-piperazin-1-ylmethanone has a molecular weight of 456.52 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 147646611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).