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

C25H26F5N5O — CID 130278015

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

4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 130278015) has the molecular formula C25H26F5N5O and a molecular weight of 507.51 g/mol. Its IUPAC name is 4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 130278015
• Molecular Formula: C25H26F5N5O
• Molecular Weight: 507.51 g/mol
• Exact Mass: 507.21
• IUPAC Name: 4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(CC3(F)CCC(C)(F)CC3)c2c1
• InChI: InChI=1S/C25H26F5N5O/c1-15-21(16(2)36-33-15)17-8-20-22(31-9-17)19(18-10-32-35(11-18)14-25(28,29)30)12-34(20)13-24(27)6-4-23(3,26)5-7-24/h8-12H,4-7,13-14H2,1-3H3
• InChIKey: INOUOPAFZUOBJF-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.51
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of 4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 130278015) is 4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

What is the SMILES notation for 4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for 4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(CC3(F)CCC(C)(F)CC3)c2c1.

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

The InChIKey is INOUOPAFZUOBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F5N5O/c1-15-21(16(2)36-33-15)17-8-20-22(31-9-17)19(18-10-32-35(11-18)14-25(28,29)30)12-34(20)13-24(27)6-4-23(3,26)5-7-24/h8-12H,4-7,13-14H2,1-3H3.

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

4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 507.51 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 130278015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).