3-[2-(4-fluorophenyl)ethenyl]-N-(3-imidazol-1-ylpropyl)-4-methoxy-1H-indazole-5-carboxamide

C23H22FN5O2 — CID 72628063

IUPAC3-[2-(4-fluorophenyl)ethenyl]-N-(3-imidazol-1-ylpropyl)-4-methoxy-1H-indazole-5-carboxamide
SMILESCOc1c(C(=O)NCCCn2ccnc2)ccc2[nH]nc(C=Cc3ccc(F)cc3)c12
InChIInChI=1S/C23H22FN5O2/c1-31-22-18(23(30)26-11-2-13-29-14-12-25-15-29)8-10-20-21(22)19(27-28-20)9-5-16-3-6-17(24)7-4-16/h3-10,12,14-15H,2,11,13H2,1H3,(H,26,30)(H,27,28)
InChIKeyDALWNHXAOMLVAF-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.90
Rot. Bonds8

About 3-[2-(4-fluorophenyl)ethenyl]-N-(3-imidazol-1-ylpropyl)-4-methoxy-1H-indazole-5-carboxamide

3-[2-(4-fluorophenyl)ethenyl]-N-(3-imidazol-1-ylpropyl)-4-methoxy-1H-indazole-5-carboxamide (PubChem CID 72628063) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethenyl]-N-(3-imidazol-1-ylpropyl)-4-methoxy-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethenyl]-N-(3-imidazol-1-ylpropyl)-4-methoxy-1H-indazole-5-carboxamide
PubChem CID72628063
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name3-[2-(4-fluorophenyl)ethenyl]-N-(3-imidazol-1-ylpropyl)-4-methoxy-1H-indazole-5-carboxamide
SMILESCOc1c(C(=O)NCCCn2ccnc2)ccc2[nH]nc(C=Cc3ccc(F)cc3)c12
InChIInChI=1S/C23H22FN5O2/c1-31-22-18(23(30)26-11-2-13-29-14-12-25-15-29)8-10-20-21(22)19(27-28-20)9-5-16-3-6-17(24)7-4-16/h3-10,12,14-15H,2,11,13H2,1H3,(H,26,30)(H,27,28)
InChIKeyDALWNHXAOMLVAF-UHFFFAOYSA-N
XLogP3.90
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-[(E)-2-(4-fluorophenyl)ethenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-1H-indazole-5-carboxamide
CID 59797305
N-[2-(cyclohexylamino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide
CID 68935587
4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53351812
3-[(E)-2-(3,4-difluorophenyl)ethenyl]-N-(2-iminoethyl)-4-methoxy-1H-indazole-5-carboxamide
CID 142836253
3-[2-(3-acetyl-4-fluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide
CID 91456024
2,3-difluoro-N-(3-imidazol-1-ylpropyl)benzamide
CID 62649023
3-[2-(4-acetylphenyl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
CID 72564465
N-(3-imidazol-1-ylpropyl)-4-[(E)-3-methylbut-1-enyl]benzamide
CID 59811383
3-[(E)-2-(2-fluorophenyl)ethenyl]-N-(furan-2-ylmethyl)-4-methoxy-1H-indazole-5-carboxamide
CID 59796995
5-amino-N-(3-imidazol-1-ylpropyl)-1H-indazole-3-carboxamide
CID 60906487

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethenyl]-N-(3-imidazol-1-ylpropyl)-4-methoxy-1H-indazole-5-carboxamide?
The IUPAC name of 3-[2-(4-fluorophenyl)ethenyl]-N-(3-imidazol-1-ylpropyl)-4-methoxy-1H-indazole-5-carboxamide (CID 72628063) is 3-[2-(4-fluorophenyl)ethenyl]-N-(3-imidazol-1-ylpropyl)-4-methoxy-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethenyl]-N-(3-imidazol-1-ylpropyl)-4-methoxy-1H-indazole-5-carboxamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethenyl]-N-(3-imidazol-1-ylpropyl)-4-methoxy-1H-indazole-5-carboxamide is COc1c(C(=O)NCCCn2ccnc2)ccc2[nH]nc(C=Cc3ccc(F)cc3)c12.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethenyl]-N-(3-imidazol-1-ylpropyl)-4-methoxy-1H-indazole-5-carboxamide?
The InChIKey is DALWNHXAOMLVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-31-22-18(23(30)26-11-2-13-29-14-12-25-15-29)8-10-20-21(22)19(27-28-20)9-5-16-3-6-17(24)7-4-16/h3-10,12,14-15H,2,11,13H2,1H3,(H,26,30)(H,27,28).
What are the key properties of 3-[2-(4-fluorophenyl)ethenyl]-N-(3-imidazol-1-ylpropyl)-4-methoxy-1H-indazole-5-carboxamide?
3-[2-(4-fluorophenyl)ethenyl]-N-(3-imidazol-1-ylpropyl)-4-methoxy-1H-indazole-5-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethenyl]-N-(3-imidazol-1-ylpropyl)-4-methoxy-1H-indazole-5-carboxamide is sourced from PubChem (CID 72628063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).