2-(3-hydroxy-3-methylbutyl)-3-methyl-5-[(6-methylpyridine-2-carbonyl)amino]indazole-6-carboxylic acid

C21H24N4O4 — CID 121364949

IUPAC2-(3-hydroxy-3-methylbutyl)-3-methyl-5-[(6-methylpyridine-2-carbonyl)amino]indazole-6-carboxylic acid
SMILESCc1cccc(C(=O)Nc2cc3c(C)n(CCC(C)(C)O)nc3cc2C(=O)O)n1
InChIInChI=1S/C21H24N4O4/c1-12-6-5-7-16(22-12)19(26)23-17-10-14-13(2)25(9-8-21(3,4)29)24-18(14)11-15(17)20(27)28/h5-7,10-11,29H,8-9H2,1-4H3,(H,23,26)(H,27,28)
InChIKeyXXSQZAWKUMAJOU-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.16
Rot. Bonds6

About 2-(3-hydroxy-3-methylbutyl)-3-methyl-5-[(6-methylpyridine-2-carbonyl)amino]indazole-6-carboxylic acid

2-(3-hydroxy-3-methylbutyl)-3-methyl-5-[(6-methylpyridine-2-carbonyl)amino]indazole-6-carboxylic acid (PubChem CID 121364949) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-(3-hydroxy-3-methylbutyl)-3-methyl-5-[(6-methylpyridine-2-carbonyl)amino]indazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(3-hydroxy-3-methylbutyl)-3-methyl-5-[(6-methylpyridine-2-carbonyl)amino]indazole-6-carboxylic acid
PubChem CID121364949
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name2-(3-hydroxy-3-methylbutyl)-3-methyl-5-[(6-methylpyridine-2-carbonyl)amino]indazole-6-carboxylic acid
SMILESCc1cccc(C(=O)Nc2cc3c(C)n(CCC(C)(C)O)nc3cc2C(=O)O)n1
InChIInChI=1S/C21H24N4O4/c1-12-6-5-7-16(22-12)19(26)23-17-10-14-13(2)25(9-8-21(3,4)29)24-18(14)11-15(17)20(27)28/h5-7,10-11,29H,8-9H2,1-4H3,(H,23,26)(H,27,28)
InChIKeyXXSQZAWKUMAJOU-UHFFFAOYSA-N
XLogP3.16
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(3-hydroxy-3-methylbutyl)-3-methyl-5-[(6-methylpyridine-2-carbonyl)amino]indazole-6-carboxylic acid 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 2-(3-hydroxy-3-methylbutyl)-3-methyl-5-[(6-methylpyridine-2-carbonyl)amino]indazole-6-carboxylic acid?
The IUPAC name of 2-(3-hydroxy-3-methylbutyl)-3-methyl-5-[(6-methylpyridine-2-carbonyl)amino]indazole-6-carboxylic acid (CID 121364949) is 2-(3-hydroxy-3-methylbutyl)-3-methyl-5-[(6-methylpyridine-2-carbonyl)amino]indazole-6-carboxylic acid.
What is the SMILES notation for 2-(3-hydroxy-3-methylbutyl)-3-methyl-5-[(6-methylpyridine-2-carbonyl)amino]indazole-6-carboxylic acid?
The canonical SMILES for 2-(3-hydroxy-3-methylbutyl)-3-methyl-5-[(6-methylpyridine-2-carbonyl)amino]indazole-6-carboxylic acid is Cc1cccc(C(=O)Nc2cc3c(C)n(CCC(C)(C)O)nc3cc2C(=O)O)n1.
What is the InChIKey of 2-(3-hydroxy-3-methylbutyl)-3-methyl-5-[(6-methylpyridine-2-carbonyl)amino]indazole-6-carboxylic acid?
The InChIKey is XXSQZAWKUMAJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-12-6-5-7-16(22-12)19(26)23-17-10-14-13(2)25(9-8-21(3,4)29)24-18(14)11-15(17)20(27)28/h5-7,10-11,29H,8-9H2,1-4H3,(H,23,26)(H,27,28).
What are the key properties of 2-(3-hydroxy-3-methylbutyl)-3-methyl-5-[(6-methylpyridine-2-carbonyl)amino]indazole-6-carboxylic acid?
2-(3-hydroxy-3-methylbutyl)-3-methyl-5-[(6-methylpyridine-2-carbonyl)amino]indazole-6-carboxylic acid has a molecular weight of 396.45 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3-methylbutyl)-3-methyl-5-[(6-methylpyridine-2-carbonyl)amino]indazole-6-carboxylic acid is sourced from PubChem (CID 121364949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).