3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole

C24H21F3N6O — CID 155194890

IUPAC3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)c(C(F)(F)F)n([C@@H](C)c3ccccn3)c2c1
InChIInChI=1S/C24H21F3N6O/c1-13-20(15(3)34-31-13)16-9-19-22(29-10-16)21(17-11-30-32(4)12-17)23(24(25,26)27)33(19)14(2)18-7-5-6-8-28-18/h5-12,14H,1-4H3/t14-/m0/s1
InChIKeyUNASVGQPBTZDAY-AWEZNQCLSA-N
MW466.47 g/mol
LogP5.73
Rot. Bonds4

About 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole

3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole (PubChem CID 155194890) has the molecular formula C24H21F3N6O and a molecular weight of 466.47 g/mol. Its IUPAC name is 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
PubChem CID155194890
Molecular FormulaC24H21F3N6O
Molecular Weight466.47 g/mol
Exact Mass466.17
IUPAC Name3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)c(C(F)(F)F)n([C@@H](C)c3ccccn3)c2c1
InChIInChI=1S/C24H21F3N6O/c1-13-20(15(3)34-31-13)16-9-19-22(29-10-16)21(17-11-30-32(4)12-17)23(24(25,26)27)33(19)14(2)18-7-5-6-8-28-18/h5-12,14H,1-4H3/t14-/m0/s1
InChIKeyUNASVGQPBTZDAY-AWEZNQCLSA-N
XLogP5.73
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.47
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole (CID 155194890) is 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)c(C(F)(F)F)n([C@@H](C)c3ccccn3)c2c1.
What is the InChIKey of 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
The InChIKey is UNASVGQPBTZDAY-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H21F3N6O/c1-13-20(15(3)34-31-13)16-9-19-22(29-10-16)21(17-11-30-32(4)12-17)23(24(25,26)27)33(19)14(2)18-7-5-6-8-28-18/h5-12,14H,1-4H3/t14-/m0/s1.
What are the key properties of 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole has a molecular weight of 466.47 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole is sourced from PubChem (CID 155194890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).