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

C26H22N4O3 — CID 90448953

IUPAC4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn([C@@H](C)c3ccccn3)c2c1
InChIInChI=1S/C26H22N4O3/c1-15-24(17(3)33-29-15)20-12-23-25(28-13-20)21(18-7-9-19(10-8-18)26(31)32)14-30(23)16(2)22-6-4-5-11-27-22/h4-14,16H,1-3H3,(H,31,32)/t16-/m0/s1
InChIKeyAMSUHYUVOVCWTP-INIZCTEOSA-N
MW438.49 g/mol
LogP5.68
Rot. Bonds5

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

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (PubChem CID 90448953) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
PubChem CID90448953
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn([C@@H](C)c3ccccn3)c2c1
InChIInChI=1S/C26H22N4O3/c1-15-24(17(3)33-29-15)20-12-23-25(28-13-20)21(18-7-9-19(10-8-18)26(31)32)14-30(23)16(2)22-6-4-5-11-27-22/h4-14,16H,1-3H3,(H,31,32)/t16-/m0/s1
InChIKeyAMSUHYUVOVCWTP-INIZCTEOSA-N
XLogP5.68
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[7-(3,5-dimethylisoxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280244
4-((2-(Tert-Butyl)phenyl)amino)-7-(3,5-Dimethylisoxazol-4-Yl)-6-Methoxy-1,5-Naphthyridine-3-Carboxylic Acid
CID 71695582
2-[8-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol
CID 166631461
2-[3-[2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid
CID 71225486
2-[3-[2-[(5-Cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]acetic acid
CID 71482237
5-[1-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridin-2-amine
CID 118060057
US10112941, Example 1
CID 118196517
3,5-Dimethyl-4-[1-(pyridin-2-ylmethyl)indol-6-yl]-1,2-oxazole
CID 168279632
3-Cyclohexyl-1-[2-(dimethylamino)-2-oxo-ethyl]-2-phenyl-pyrrolo[3,2-b]pyridine-6-carboxylic acid
CID 11350255
US9725449, Example 224
CID 122686331
US10683290, Example 17
CID 122688389
US10683290, Example 34
CID 134485955

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (CID 90448953) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn([C@@H](C)c3ccccn3)c2c1.
What is the InChIKey of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The InChIKey is AMSUHYUVOVCWTP-INIZCTEOSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-15-24(17(3)33-29-15)20-12-23-25(28-13-20)21(18-7-9-19(10-8-18)26(31)32)14-30(23)16(2)22-6-4-5-11-27-22/h4-14,16H,1-3H3,(H,31,32)/t16-/m0/s1.
What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid has a molecular weight of 438.49 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 90448953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).