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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).