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

C25H19FN4O3 — CID 118059905

IUPAC4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(Cc3ncccc3F)c2c1
InChIInChI=1S/C25H19FN4O3/c1-14-23(15(2)33-29-14)18-10-22-24(28-11-18)19(16-5-7-17(8-6-16)25(31)32)12-30(22)13-21-20(26)4-3-9-27-21/h3-12H,13H2,1-2H3,(H,31,32)
InChIKeyTXTQNSRNMHXXKV-UHFFFAOYSA-N
MW442.45 g/mol
LogP5.26
Rot. Bonds5

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

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (PubChem CID 118059905) has the molecular formula C25H19FN4O3 and a molecular weight of 442.45 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
PubChem CID118059905
Molecular FormulaC25H19FN4O3
Molecular Weight442.45 g/mol
Exact Mass442.14
IUPAC Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(Cc3ncccc3F)c2c1
InChIInChI=1S/C25H19FN4O3/c1-14-23(15(2)33-29-14)18-10-22-24(28-11-18)19(16-5-7-17(8-6-16)25(31)32)12-30(22)13-21-20(26)4-3-9-27-21/h3-12H,13H2,1-2H3,(H,31,32)
InChIKeyTXTQNSRNMHXXKV-UHFFFAOYSA-N
XLogP5.26
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.45
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

Plx-51107
CID 90448953
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
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
3,5-Dimethyl-4-[1-(pyridin-2-ylmethyl)indol-6-yl]-1,2-oxazole
CID 168279632
US9725449, Example 224
CID 122686331
US10683290, Example 17
CID 122688389
US10683290, Example 34
CID 134485955
Bet-IN-24
CID 156471779

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (CID 118059905) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3-fluoro-2-pyridinyl)methyl]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-[(3-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(Cc3ncccc3F)c2c1.
What is the InChIKey of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The InChIKey is TXTQNSRNMHXXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O3/c1-14-23(15(2)33-29-14)18-10-22-24(28-11-18)19(16-5-7-17(8-6-16)25(31)32)12-30(22)13-21-20(26)4-3-9-27-21/h3-12H,13H2,1-2H3,(H,31,32).
What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid has a molecular weight of 442.45 g/mol, XLogP of 5.26, 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-[(3-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 118059905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).