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

C28H23F3N4O4 — CID 166784130

IUPAC4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2c(C(F)(F)F)n(C(C)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)ccc1C(=O)O
InChIInChI=1S/C28H23F3N4O4/c1-14-23(16(3)39-34-14)18-11-21-25(33-13-18)24(17-8-9-19(27(36)37)22(12-17)38-4)26(28(29,30)31)35(21)15(2)20-7-5-6-10-32-20/h5-13,15H,1-4H3,(H,36,37)
InChIKeyQYCMVTYZWFLFIB-UHFFFAOYSA-N
MW536.51 g/mol
LogP6.71
Rot. Bonds6

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

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid (PubChem CID 166784130) has the molecular formula C28H23F3N4O4 and a molecular weight of 536.51 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid
PubChem CID166784130
Molecular FormulaC28H23F3N4O4
Molecular Weight536.51 g/mol
Exact Mass536.17
IUPAC Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2c(C(F)(F)F)n(C(C)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)ccc1C(=O)O
InChIInChI=1S/C28H23F3N4O4/c1-14-23(16(3)39-34-14)18-11-21-25(33-13-18)24(17-8-9-19(27(36)37)22(12-17)38-4)26(28(29,30)31)35(21)15(2)20-7-5-6-10-32-20/h5-13,15H,1-4H3,(H,36,37)
InChIKeyQYCMVTYZWFLFIB-UHFFFAOYSA-N
XLogP6.71
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.51
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Plx-51107
CID 90448953
3-(dimethyl-1,2-oxazol-4-yl)-2-methoxy-9-[2-(trifluoromethoxy)phenyl]-7H,8H,9H-pyrrolo[2,3-c]1,5-naphthyridin-8-one
CID 75124304
6-[4-[[5-Cyclopropyl-3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid
CID 162653900
4-[1-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethylisoxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 90426474
Methyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethylisoxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
CID 90426936
3,5-Dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-b]pyridin-6-yl]isoxazole
CID 117628356
US10112941, Example 343
CID 118196378
US10112941, Example 345
CID 118196421
US10112941, Example 6
CID 137529508
US10112941, Example 9
CID 137529511
US10112941, Example 10
CID 137529512
US10112941, Example 23
CID 137529525

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid?
The IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid (CID 166784130) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid is COc1cc(-c2c(C(F)(F)F)n(C(C)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)ccc1C(=O)O.
What is the InChIKey of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid?
The InChIKey is QYCMVTYZWFLFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O4/c1-14-23(16(3)39-34-14)18-11-21-25(33-13-18)24(17-8-9-19(27(36)37)22(12-17)38-4)26(28(29,30)31)35(21)15(2)20-7-5-6-10-32-20/h5-13,15H,1-4H3,(H,36,37).
What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid?
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid has a molecular weight of 536.51 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 166784130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).