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

C27H20F4N4O3 — CID 166784128

IUPAC3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-5-fluorobenzoic acid
SMILESCc1noc(C)c1-c1cnc2c(-c3cc(F)cc(C(=O)O)c3)c(C(F)(F)F)n(C(C)c3ccccn3)c2c1
InChIInChI=1S/C27H20F4N4O3/c1-13-22(15(3)38-34-13)18-11-21-24(33-12-18)23(16-8-17(26(36)37)10-19(28)9-16)25(27(29,30)31)35(21)14(2)20-6-4-5-7-32-20/h4-12,14H,1-3H3,(H,36,37)
InChIKeyTWICMTHGMXHFFE-UHFFFAOYSA-N
MW524.47 g/mol
LogP6.84
Rot. Bonds5

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

3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-5-fluorobenzoic acid (PubChem CID 166784128) has the molecular formula C27H20F4N4O3 and a molecular weight of 524.47 g/mol. Its IUPAC name is 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-5-fluorobenzoic acid
PubChem CID166784128
Molecular FormulaC27H20F4N4O3
Molecular Weight524.47 g/mol
Exact Mass524.15
IUPAC Name3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-5-fluorobenzoic acid
SMILESCc1noc(C)c1-c1cnc2c(-c3cc(F)cc(C(=O)O)c3)c(C(F)(F)F)n(C(C)c3ccccn3)c2c1
InChIInChI=1S/C27H20F4N4O3/c1-13-22(15(3)38-34-13)18-11-21-24(33-12-18)23(16-8-17(26(36)37)10-19(28)9-16)25(27(29,30)31)35(21)14(2)20-6-4-5-7-32-20/h4-12,14H,1-3H3,(H,36,37)
InChIKeyTWICMTHGMXHFFE-UHFFFAOYSA-N
XLogP6.84
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.47
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

Plx-51107
CID 90448953
1-[[3-[3-Pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 67171369
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
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
US9725449, Example 224
CID 122686331
US10683290, Example 17
CID 122688389
Bet-IN-24
CID 156471779
4-[1-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethylisoxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 90426474
4-[1-[(4,4-Difluorocyclohexyl)methyl]-3-iodo-pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 90426571

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-5-fluorobenzoic acid?
The IUPAC name of 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-5-fluorobenzoic acid (CID 166784128) is 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-5-fluorobenzoic acid?
The canonical SMILES for 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-5-fluorobenzoic acid is Cc1noc(C)c1-c1cnc2c(-c3cc(F)cc(C(=O)O)c3)c(C(F)(F)F)n(C(C)c3ccccn3)c2c1.
What is the InChIKey of 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-5-fluorobenzoic acid?
The InChIKey is TWICMTHGMXHFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N4O3/c1-13-22(15(3)38-34-13)18-11-21-24(33-12-18)23(16-8-17(26(36)37)10-19(28)9-16)25(27(29,30)31)35(21)14(2)20-6-4-5-7-32-20/h4-12,14H,1-3H3,(H,36,37).
What are the key properties of 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-5-fluorobenzoic acid?
3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-5-fluorobenzoic acid has a molecular weight of 524.47 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-5-fluorobenzoic acid is sourced from PubChem (CID 166784128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).