2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid

C20H28N4O3 — CID 120545797

IUPAC2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCCC(C)n1ncc2c(C(=O)NC3(C)CCCCC3C(=O)O)cc(C)nc21
InChIInChI=1S/C20H28N4O3/c1-5-13(3)24-17-15(11-21-24)14(10-12(2)22-17)18(25)23-20(4)9-7-6-8-16(20)19(26)27/h10-11,13,16H,5-9H2,1-4H3,(H,23,25)(H,26,27)
InChIKeyYXVADLIXSYHWCP-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.47
Rot. Bonds5

About 2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid

2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 120545797) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
PubChem CID120545797
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCCC(C)n1ncc2c(C(=O)NC3(C)CCCCC3C(=O)O)cc(C)nc21
InChIInChI=1S/C20H28N4O3/c1-5-13(3)24-17-15(11-21-24)14(10-12(2)22-17)18(25)23-20(4)9-7-6-8-16(20)19(26)27/h10-11,13,16H,5-9H2,1-4H3,(H,23,25)(H,26,27)
InChIKeyYXVADLIXSYHWCP-UHFFFAOYSA-N
XLogP3.47
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 120530906
(2R)-1-(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidine-2-carboxylic acid
CID 120537402
1-[(2R)-butan-2-yl]-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 28842366
1-butan-2-yl-6-methyl-N-(pyrrolidin-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 119510814
1-(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidine-4-carboxylic acid
CID 119349273
1-butan-2-yl-6-methyl-N-(piperidin-3-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 119460822
(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111429817
(2R)-2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-4-methylpentanoic acid
CID 119363231
(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560611
(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 110921318
1-butan-2-yl-6-methyl-N-[2-(methylamino)propyl]pyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride
CID 120831658
N-(3-amino-2-methylpropyl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 119997513

Frequently Asked Questions

What is the IUPAC name of 2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid (CID 120545797) is 2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid is CCC(C)n1ncc2c(C(=O)NC3(C)CCCCC3C(=O)O)cc(C)nc21.
What is the InChIKey of 2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is YXVADLIXSYHWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-5-13(3)24-17-15(11-21-24)14(10-12(2)22-17)18(25)23-20(4)9-7-6-8-16(20)19(26)27/h10-11,13,16H,5-9H2,1-4H3,(H,23,25)(H,26,27).
What are the key properties of 2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid?
2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 372.47 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 120545797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).