4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid

C21H22N4O3 — CID 168925692

IUPAC4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
SMILESCN1CCC(C(=O)Nc2ccc3c(-c4ccc(C(=O)O)cc4)c[nH]c3n2)CC1
InChIInChI=1S/C21H22N4O3/c1-25-10-8-14(9-11-25)20(26)24-18-7-6-16-17(12-22-19(16)23-18)13-2-4-15(5-3-13)21(27)28/h2-7,12,14H,8-11H2,1H3,(H,27,28)(H2,22,23,24,26)
InChIKeyCLDBCADUWMAWQO-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.21
Rot. Bonds4

About 4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid

4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (PubChem CID 168925692) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
PubChem CID168925692
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
SMILESCN1CCC(C(=O)Nc2ccc3c(-c4ccc(C(=O)O)cc4)c[nH]c3n2)CC1
InChIInChI=1S/C21H22N4O3/c1-25-10-8-14(9-11-25)20(26)24-18-7-6-16-17(12-22-19(16)23-18)13-2-4-15(5-3-13)21(27)28/h2-7,12,14H,8-11H2,1H3,(H,27,28)(H2,22,23,24,26)
InChIKeyCLDBCADUWMAWQO-UHFFFAOYSA-N
XLogP3.21
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic 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 4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (CID 168925692) is 4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is CN1CCC(C(=O)Nc2ccc3c(-c4ccc(C(=O)O)cc4)c[nH]c3n2)CC1.
What is the InChIKey of 4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The InChIKey is CLDBCADUWMAWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-25-10-8-14(9-11-25)20(26)24-18-7-6-16-17(12-22-19(16)23-18)13-2-4-15(5-3-13)21(27)28/h2-7,12,14H,8-11H2,1H3,(H,27,28)(H2,22,23,24,26).
What are the key properties of 4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid has a molecular weight of 378.43 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 168925692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).