4-[6-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-2-ylethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid

C26H22N4O3 — CID 138544238

IUPAC4-[6-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-2-ylethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
SMILESCc1noc(C)c1[C@H](Cc1cnc2c(-c3ccc(C(=O)O)cc3)c[nH]c2c1)c1ccccn1
InChIInChI=1S/C26H22N4O3/c1-15-24(16(2)33-30-15)20(22-5-3-4-10-27-22)11-17-12-23-25(29-13-17)21(14-28-23)18-6-8-19(9-7-18)26(31)32/h3-10,12-14,20,28H,11H2,1-2H3,(H,31,32)/t20-/m1/s1
InChIKeyIQJQHGYFJZZLJC-HXUWFJFHSA-N
MW438.49 g/mol
LogP5.30
Rot. Bonds6

About 4-[6-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-2-ylethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid

4-[6-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-2-ylethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (PubChem CID 138544238) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 4-[6-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-2-ylethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-2-ylethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
PubChem CID138544238
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name4-[6-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-2-ylethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
SMILESCc1noc(C)c1[C@H](Cc1cnc2c(-c3ccc(C(=O)O)cc3)c[nH]c2c1)c1ccccn1
InChIInChI=1S/C26H22N4O3/c1-15-24(16(2)33-30-15)20(22-5-3-4-10-27-22)11-17-12-23-25(29-13-17)21(14-28-23)18-6-8-19(9-7-18)26(31)32/h3-10,12-14,20,28H,11H2,1-2H3,(H,31,32)/t20-/m1/s1
InChIKeyIQJQHGYFJZZLJC-HXUWFJFHSA-N
XLogP5.30
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[6-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-2-ylethyl]-1H-pyrrolo[3,2-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-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-2-ylethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 4-[6-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-2-ylethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (CID 138544238) is 4-[6-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-2-ylethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 4-[6-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-2-ylethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 4-[6-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-2-ylethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is Cc1noc(C)c1[C@H](Cc1cnc2c(-c3ccc(C(=O)O)cc3)c[nH]c2c1)c1ccccn1.
What is the InChIKey of 4-[6-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-2-ylethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The InChIKey is IQJQHGYFJZZLJC-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-15-24(16(2)33-30-15)20(22-5-3-4-10-27-22)11-17-12-23-25(29-13-17)21(14-28-23)18-6-8-19(9-7-18)26(31)32/h3-10,12-14,20,28H,11H2,1-2H3,(H,31,32)/t20-/m1/s1.
What are the key properties of 4-[6-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-2-ylethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
4-[6-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-2-ylethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid has a molecular weight of 438.49 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-2-ylethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 138544238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).