3-[2-(3-acetyl-4-fluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide

C24H20FN5O3 — CID 91456024

IUPAC3-[2-(3-acetyl-4-fluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide
SMILESCOc1c(C(=O)NCc2cnccn2)ccc2[nH]nc(C=Cc3ccc(F)c(C(C)=O)c3)c12
InChIInChI=1S/C24H20FN5O3/c1-14(31)18-11-15(3-6-19(18)25)4-7-20-22-21(30-29-20)8-5-17(23(22)33-2)24(32)28-13-16-12-26-9-10-27-16/h3-12H,13H2,1-2H3,(H,28,32)(H,29,30)
InChIKeySSMZVUZLRFJKHT-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.80
Rot. Bonds7

About 3-[2-(3-acetyl-4-fluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide

3-[2-(3-acetyl-4-fluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide (PubChem CID 91456024) has the molecular formula C24H20FN5O3 and a molecular weight of 445.45 g/mol. Its IUPAC name is 3-[2-(3-acetyl-4-fluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-(3-acetyl-4-fluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide
PubChem CID91456024
Molecular FormulaC24H20FN5O3
Molecular Weight445.45 g/mol
Exact Mass445.16
IUPAC Name3-[2-(3-acetyl-4-fluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide
SMILESCOc1c(C(=O)NCc2cnccn2)ccc2[nH]nc(C=Cc3ccc(F)c(C(C)=O)c3)c12
InChIInChI=1S/C24H20FN5O3/c1-14(31)18-11-15(3-6-19(18)25)4-7-20-22-21(30-29-20)8-5-17(23(22)33-2)24(32)28-13-16-12-26-9-10-27-16/h3-12H,13H2,1-2H3,(H,28,32)(H,29,30)
InChIKeySSMZVUZLRFJKHT-UHFFFAOYSA-N
XLogP3.80
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(4-fluoro-3-methoxyphenyl)ethenyl]-4-methoxy-N-(pyridin-2-ylmethyl)-1H-indazole-5-carboxamide
CID 91235662
3-[(E)-2-(3,4-difluorophenyl)ethenyl]-N-(2-iminoethyl)-4-methoxy-1H-indazole-5-carboxamide
CID 142836253
3-[2-(4-acetylphenyl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
CID 72564465
3-[2-(6-acetyl-3-pyridinyl)ethenyl]-N-(furan-2-ylmethyl)-4-methoxy-1H-indazole-5-carboxamide
CID 72628291
3-[2-(4-fluorophenyl)ethenyl]-N-(2-hydroxyethyl)-4-methoxy-1H-indazole-5-carboxamide
CID 72628047
3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-(1H-pyrrol-2-ylmethyl)-1H-indazole-5-carboxamide
CID 91101370
3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-N-(pyridin-3-ylmethyl)-1H-indazole-5-carboxamide
CID 91448105
3-[2-(3,4-dimethoxyphenyl)ethenyl]-4-methoxy-N-prop-2-enyl-1H-indazole-5-carboxamide
CID 68934311
N-(furan-2-ylmethyl)-4-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]-1H-indazole-5-carboxamide
CID 59796966
3-[2-(4-fluorophenyl)ethenyl]-N-(3-imidazol-1-ylpropyl)-4-methoxy-1H-indazole-5-carboxamide
CID 72628063
3-[(E)-2-(2-fluorophenyl)ethenyl]-N-(furan-2-ylmethyl)-4-methoxy-1H-indazole-5-carboxamide
CID 59796995
3-[2-(4-fluorophenyl)ethenyl]-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide
CID 90963822

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-acetyl-4-fluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide?
The IUPAC name of 3-[2-(3-acetyl-4-fluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide (CID 91456024) is 3-[2-(3-acetyl-4-fluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-[2-(3-acetyl-4-fluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide?
The canonical SMILES for 3-[2-(3-acetyl-4-fluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide is COc1c(C(=O)NCc2cnccn2)ccc2[nH]nc(C=Cc3ccc(F)c(C(C)=O)c3)c12.
What is the InChIKey of 3-[2-(3-acetyl-4-fluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide?
The InChIKey is SSMZVUZLRFJKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O3/c1-14(31)18-11-15(3-6-19(18)25)4-7-20-22-21(30-29-20)8-5-17(23(22)33-2)24(32)28-13-16-12-26-9-10-27-16/h3-12H,13H2,1-2H3,(H,28,32)(H,29,30).
What are the key properties of 3-[2-(3-acetyl-4-fluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide?
3-[2-(3-acetyl-4-fluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide has a molecular weight of 445.45 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-acetyl-4-fluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 91456024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).