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

C₄₈H₄₄F₉N₁₁O₂ — CID 155230891

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

3,5-dimethyl-4-[1-(1-pyridin-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[1-[(1,4,4-trifluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole (PubChem CID 155230891) has the molecular formula C₄₈H₄₄F₉N₁₁O₂ and a molecular weight of 977.94 g/mol. Its IUPAC name is 3,5-dimethyl-4-[1-(1-pyridin-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[1-[(1,4,4-trifluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole.

Molecular Properties

• Compound Name: 3,5-dimethyl-4-[1-(1-pyridin-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[1-[(1,4,4-trifluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
• PubChem CID: 155230891
• Molecular Formula: C₄₈H₄₄F₉N₁₁O₂
• Molecular Weight: 977.94 g/mol
• Exact Mass: 977.35
• IUPAC Name: 3,5-dimethyl-4-[1-(1-pyridin-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[1-[(1,4,4-trifluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(C(C)c3ccccn3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(CC3(F)CCC(F)(F)CC3)c2c1
• InChI: InChI=1S/C24H23F6N5O.C24H21F3N6O/c1-14-20(15(2)36-33-14)16-7-19-21(31-8-16)18(17-9-32-35(10-17)13-24(28,29)30)11-34(19)12-22(25)3-5-23(26,27)6-4-22;1-14-22(16(3)34-31-14)17-8-21-23(29-9-17)19(18-10-30-32(11-18)13-24(25,26)27)12-33(21)15(2)20-6-4-5-7-28-20/h7-11H,3-6,12-13H2,1-2H3;4-12,15H,13H2,1-3H3
• InChIKey: WWVQNTWSTIUVKX-UHFFFAOYSA-N
• XLogP: 12.39
• TPSA: 136.23 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.94
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[1-(1-pyridin-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[1-[(1,4,4-trifluorocyclohexyl)methyl]-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-(1-pyridin-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[1-[(1,4,4-trifluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole (CID 155230891) is 3,5-dimethyl-4-[1-(1-pyridin-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[1-[(1,4,4-trifluorocyclohexyl)methyl]-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-(1-pyridin-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[1-[(1,4,4-trifluorocyclohexyl)methyl]-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-(1-pyridin-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[1-[(1,4,4-trifluorocyclohexyl)methyl]-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(C(C)c3ccccn3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(CC3(F)CCC(F)(F)CC3)c2c1.

What is the InChIKey of 3,5-dimethyl-4-[1-(1-pyridin-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[1-[(1,4,4-trifluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?

The InChIKey is WWVQNTWSTIUVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N5O.C24H21F3N6O/c1-14-20(15(2)36-33-14)16-7-19-21(31-8-16)18(17-9-32-35(10-17)13-24(28,29)30)11-34(19)12-22(25)3-5-23(26,27)6-4-22;1-14-22(16(3)34-31-14)17-8-21-23(29-9-17)19(18-10-30-32(11-18)13-24(25,26)27)12-33(21)15(2)20-6-4-5-7-28-20/h7-11H,3-6,12-13H2,1-2H3;4-12,15H,13H2,1-3H3.

What are the key properties of 3,5-dimethyl-4-[1-(1-pyridin-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[1-[(1,4,4-trifluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?

3,5-dimethyl-4-[1-(1-pyridin-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[1-[(1,4,4-trifluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole has a molecular weight of 977.94 g/mol, XLogP of 12.39, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-4-[1-(1-pyridin-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[1-[(1,4,4-trifluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole is sourced from PubChem (CID 155230891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155230891 — identifiers, structure, computed properties (public domain)

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