3,5-dimethyl-4-[1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole

C23H19F3N6O — CID 118059444

IUPAC3,5-dimethyl-4-[1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(Cc3ccccn3)c2c1
InChIInChI=1S/C23H19F3N6O/c1-14-21(15(2)33-30-14)16-7-20-22(28-8-16)19(12-31(20)11-18-5-3-4-6-27-18)17-9-29-32(10-17)13-23(24,25)26/h3-10,12H,11,13H2,1-2H3
InChIKeyABGJWJUJTVDXHF-UHFFFAOYSA-N
MW452.44 g/mol
LogP5.18
Rot. Bonds5

About 3,5-dimethyl-4-[1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole

3,5-dimethyl-4-[1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole (PubChem CID 118059444) has the molecular formula C23H19F3N6O and a molecular weight of 452.44 g/mol. Its IUPAC name is 3,5-dimethyl-4-[1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
PubChem CID118059444
Molecular FormulaC23H19F3N6O
Molecular Weight452.44 g/mol
Exact Mass452.16
IUPAC Name3,5-dimethyl-4-[1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(Cc3ccccn3)c2c1
InChIInChI=1S/C23H19F3N6O/c1-14-21(15(2)33-30-14)16-7-20-22(28-8-16)19(12-31(20)11-18-5-3-4-6-27-18)17-9-29-32(10-17)13-23(24,25)26/h3-10,12H,11,13H2,1-2H3
InChIKeyABGJWJUJTVDXHF-UHFFFAOYSA-N
XLogP5.18
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.44
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,5-dimethyl-4-[1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole 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
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
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
(3S,4S)-tert-butyl 3-((3-carbamoyl-6-(3-methylisoxazol-5-yl)pyrrolo[1,2-b]pyridazin-4-yl)amino)-4-ethylpyrrolidine-1-carboxylate
CID 68291147
US10683290, Example 34
CID 134485955
US11472802, Example 69
CID 139331381
Bet-IN-24
CID 156471779
2-[9-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 164611828
2-[8-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 164618899
2-[6-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 164626320
3,5-dimethyl-4-[3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridin-6-yl]isoxazole
CID 81689821
4-[1-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethylisoxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 90426474

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole (CID 118059444) is 3,5-dimethyl-4-[1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(Cc3ccccn3)c2c1.
What is the InChIKey of 3,5-dimethyl-4-[1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
The InChIKey is ABGJWJUJTVDXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O/c1-14-21(15(2)33-30-14)16-7-20-22(28-8-16)19(12-31(20)11-18-5-3-4-6-27-18)17-9-29-32(10-17)13-23(24,25)26/h3-10,12H,11,13H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
3,5-dimethyl-4-[1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole has a molecular weight of 452.44 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole is sourced from PubChem (CID 118059444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).