1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-5-fluoro-6-hydroxyindazole-7-carbonitrile

C21H21FN4O — CID 163233529

IUPAC1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-5-fluoro-6-hydroxyindazole-7-carbonitrile
SMILESCC1(C)CCN(c2ccc(-n3ncc4cc(F)c(O)c(C#N)c43)cc2)CC1
InChIInChI=1S/C21H21FN4O/c1-21(2)7-9-25(10-8-21)15-3-5-16(6-4-15)26-19-14(13-24-26)11-18(22)20(27)17(19)12-23/h3-6,11,13,27H,7-10H2,1-2H3
InChIKeySBKDLAXUZGTVHR-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.37
Rot. Bonds2

About 1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-5-fluoro-6-hydroxyindazole-7-carbonitrile

1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-5-fluoro-6-hydroxyindazole-7-carbonitrile (PubChem CID 163233529) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is 1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-5-fluoro-6-hydroxyindazole-7-carbonitrile.

Molecular Properties

Compound Name1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-5-fluoro-6-hydroxyindazole-7-carbonitrile
PubChem CID163233529
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC Name1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-5-fluoro-6-hydroxyindazole-7-carbonitrile
SMILESCC1(C)CCN(c2ccc(-n3ncc4cc(F)c(O)c(C#N)c43)cc2)CC1
InChIInChI=1S/C21H21FN4O/c1-21(2)7-9-25(10-8-21)15-3-5-16(6-4-15)26-19-14(13-24-26)11-18(22)20(27)17(19)12-23/h3-6,11,13,27H,7-10H2,1-2H3
InChIKeySBKDLAXUZGTVHR-UHFFFAOYSA-N
XLogP4.37
TPSA65.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1H-Indazol-4-ol, 1-phenyl-5-(phenylmethyl)-
CID 135705548
2,3-Difluoro-5-(5-(6-methylpyridin-3-yl)-1H-indazol-1-yl)phenol
CID 163233832
1-(3,4-Difluoro-5-hydroxyphenyl)-5-(4-(methylsulfonyl)piperazin-1-yl)-1H-indazole-6-carbonitrile
CID 163233844
2,3-Difluoro-5-(5-(4-methoxypiperidin-1-yl)-1H-indazol-1-yl)phenol
CID 163233879
2-Fluoro-5-(5-(4-hydroxyphenyl)-1H-indazol-1-yl)phenol
CID 163233888
2-Fluoro-5-(5-(o-tolyl)-1H-indazol-1-yl)phenol
CID 163233905
5-(5-(4,4-Dimethylcyclohex-1-en-1-yl)-2H-indazol-2-yl)-2-fluoro-3-(trifluoromethyl)phenol
CID 163233938
4-(1-(3,4-Difluoro-5-hydroxyphenyl)-1H-indazol-5-yl)-1-(methylsulfonyl)piperidine-4-carbonitrile
CID 163233971
2-Fluoro-5-(5-(m-tolyl)-1H-indazol-1-yl)phenol
CID 163234055
5-(5-(4,4-dimethylcyclohex-1-en-1-yl)-1H-indazol-1-yl)-2-fluoro-3-(trifluoromethyl)phenol
CID 163234073
2-Fluoro-5-(5-(4-(methylsulfonyl)piperazin-1-yl)-1H-indazol-1-yl)phenol
CID 163234117
3-(1-(4-Fluoro-3-hydroxyphenyl)-1H-indazol-5-yl)benzonitrile
CID 163234150

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-5-fluoro-6-hydroxyindazole-7-carbonitrile?
The IUPAC name of 1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-5-fluoro-6-hydroxyindazole-7-carbonitrile (CID 163233529) is 1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-5-fluoro-6-hydroxyindazole-7-carbonitrile.
What is the SMILES notation for 1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-5-fluoro-6-hydroxyindazole-7-carbonitrile?
The canonical SMILES for 1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-5-fluoro-6-hydroxyindazole-7-carbonitrile is CC1(C)CCN(c2ccc(-n3ncc4cc(F)c(O)c(C#N)c43)cc2)CC1.
What is the InChIKey of 1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-5-fluoro-6-hydroxyindazole-7-carbonitrile?
The InChIKey is SBKDLAXUZGTVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-21(2)7-9-25(10-8-21)15-3-5-16(6-4-15)26-19-14(13-24-26)11-18(22)20(27)17(19)12-23/h3-6,11,13,27H,7-10H2,1-2H3.
What are the key properties of 1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-5-fluoro-6-hydroxyindazole-7-carbonitrile?
1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-5-fluoro-6-hydroxyindazole-7-carbonitrile has a molecular weight of 364.42 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-5-fluoro-6-hydroxyindazole-7-carbonitrile is sourced from PubChem (CID 163233529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).