[(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]methanone

C29H29FN4O2 — CID 147057348

IUPAC[(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]methanone
SMILESCOc1cc(F)cc(-c2ccc3c(/C=C/c4ccc(C(=O)N5C[C@@H](C)N[C@@H](C)C5)cc4)n[nH]c3c2)c1
InChIInChI=1S/C29H29FN4O2/c1-18-16-34(17-19(2)31-18)29(35)21-7-4-20(5-8-21)6-11-27-26-10-9-22(14-28(26)33-32-27)23-12-24(30)15-25(13-23)36-3/h4-15,18-19,31H,16-17H2,1-3H3,(H,32,33)/b11-6+/t18-,19+
InChIKeyBCMMRVOOHWTFHO-KRVVSLAESA-N
MW484.58 g/mol
LogP5.37
Rot. Bonds5

About [(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]methanone

[(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]methanone (PubChem CID 147057348) has the molecular formula C29H29FN4O2 and a molecular weight of 484.58 g/mol. Its IUPAC name is [(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]methanone.

Molecular Properties

Compound Name[(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]methanone
PubChem CID147057348
Molecular FormulaC29H29FN4O2
Molecular Weight484.58 g/mol
Exact Mass484.23
IUPAC Name[(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]methanone
SMILESCOc1cc(F)cc(-c2ccc3c(/C=C/c4ccc(C(=O)N5C[C@@H](C)N[C@@H](C)C5)cc4)n[nH]c3c2)c1
InChIInChI=1S/C29H29FN4O2/c1-18-16-34(17-19(2)31-18)29(35)21-7-4-20(5-8-21)6-11-27-26-10-9-22(14-28(26)33-32-27)23-12-24(30)15-25(13-23)36-3/h4-15,18-19,31H,16-17H2,1-3H3,(H,32,33)/b11-6+/t18-,19+
InChIKeyBCMMRVOOHWTFHO-KRVVSLAESA-N
XLogP5.37
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]methanone?
The IUPAC name of [(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]methanone (CID 147057348) is [(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]methanone.
What is the SMILES notation for [(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]methanone?
The canonical SMILES for [(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]methanone is COc1cc(F)cc(-c2ccc3c(/C=C/c4ccc(C(=O)N5C[C@@H](C)N[C@@H](C)C5)cc4)n[nH]c3c2)c1.
What is the InChIKey of [(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]methanone?
The InChIKey is BCMMRVOOHWTFHO-KRVVSLAESA-N. The full InChI is InChI=1S/C29H29FN4O2/c1-18-16-34(17-19(2)31-18)29(35)21-7-4-20(5-8-21)6-11-27-26-10-9-22(14-28(26)33-32-27)23-12-24(30)15-25(13-23)36-3/h4-15,18-19,31H,16-17H2,1-3H3,(H,32,33)/b11-6+/t18-,19+.
What are the key properties of [(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]methanone?
[(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]methanone has a molecular weight of 484.58 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-[(E)-2-[6-(3-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]ethenyl]phenyl]methanone is sourced from PubChem (CID 147057348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).