2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]cyclooctane-1-carboxylic acid

C20H28N4O3 — CID 120533016

IUPAC2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]cyclooctane-1-carboxylic acid
SMILESCc1cc(C(=O)NC2CCCCCCC2C(=O)O)c2cnn(C(C)C)c2n1
InChIInChI=1S/C20H28N4O3/c1-12(2)24-18-16(11-21-24)15(10-13(3)22-18)19(25)23-17-9-7-5-4-6-8-14(17)20(26)27/h10-12,14,17H,4-9H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyIHRPXVHRSQTZST-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.47
Rot. Bonds4

About 2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]cyclooctane-1-carboxylic acid

2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]cyclooctane-1-carboxylic acid (PubChem CID 120533016) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]cyclooctane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]cyclooctane-1-carboxylic acid
PubChem CID120533016
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]cyclooctane-1-carboxylic acid
SMILESCc1cc(C(=O)NC2CCCCCCC2C(=O)O)c2cnn(C(C)C)c2n1
InChIInChI=1S/C20H28N4O3/c1-12(2)24-18-16(11-21-24)15(10-13(3)22-18)19(25)23-17-9-7-5-4-6-8-14(17)20(26)27/h10-12,14,17H,4-9H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyIHRPXVHRSQTZST-UHFFFAOYSA-N
XLogP3.47
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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

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Related Compounds

N-[(1R,2R)-2-hydroxycyclohexyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 97003571
6-methyl-1-propan-2-yl-N-pyrrolidin-3-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 119449551
6-methyl-N-(2-methylpiperidin-4-yl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 120600467
6-methyl-1-propan-2-yl-N-pyrrolidin-3-ylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride
CID 119449550
N-(2,3-dihydro-1H-inden-2-yl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 45490949
N-[(1R,2R)-2-hydroxycyclohexyl]-1,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 86800262
6-methyl-N-[1-(2-methylpropyl)piperidin-4-yl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 78858933
3-cyclopropyl-2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]propanoic acid
CID 120535917
N-[(1R,2S)-2-(2-ethoxyphenoxy)cyclopentyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 95777471
6-methyl-1-propan-2-yl-N-prop-2-ynylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 43044165
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 98695287
2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]butanoic acid
CID 120523353

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]cyclooctane-1-carboxylic acid?
The IUPAC name of 2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]cyclooctane-1-carboxylic acid (CID 120533016) is 2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]cyclooctane-1-carboxylic acid.
What is the SMILES notation for 2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]cyclooctane-1-carboxylic acid?
The canonical SMILES for 2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]cyclooctane-1-carboxylic acid is Cc1cc(C(=O)NC2CCCCCCC2C(=O)O)c2cnn(C(C)C)c2n1.
What is the InChIKey of 2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]cyclooctane-1-carboxylic acid?
The InChIKey is IHRPXVHRSQTZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-12(2)24-18-16(11-21-24)15(10-13(3)22-18)19(25)23-17-9-7-5-4-6-8-14(17)20(26)27/h10-12,14,17H,4-9H2,1-3H3,(H,23,25)(H,26,27).
What are the key properties of 2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]cyclooctane-1-carboxylic acid?
2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]cyclooctane-1-carboxylic acid has a molecular weight of 372.47 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]cyclooctane-1-carboxylic acid is sourced from PubChem (CID 120533016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).