5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one

C25H26F2N4O2 — CID 118059973

About 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one

5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one (PubChem CID 118059973) has the molecular formula C25H26F2N4O2 and a molecular weight of 452.51 g/mol. Its IUPAC name is 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one
• PubChem CID: 118059973
• Molecular Formula: C25H26F2N4O2
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.20
• IUPAC Name: 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3ccc(=O)n(C)c3)cn(CC3CCC(F)(F)CC3)c2c1
• InChI: InChI=1S/C25H26F2N4O2/c1-15-23(16(2)33-29-15)19-10-21-24(28-11-19)20(18-4-5-22(32)30(3)13-18)14-31(21)12-17-6-8-25(26,27)9-7-17/h4-5,10-11,13-14,17H,6-9,12H2,1-3H3
• InChIKey: XUIGXFNNOIYGIJ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 65.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	5.50
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 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one?

The IUPAC name of 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one (CID 118059973) is 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one.

What is the SMILES notation for 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one?

The canonical SMILES for 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one is Cc1noc(C)c1-c1cnc2c(-c3ccc(=O)n(C)c3)cn(CC3CCC(F)(F)CC3)c2c1.

What is the InChIKey of 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one?

The InChIKey is XUIGXFNNOIYGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O2/c1-15-23(16(2)33-29-15)19-10-21-24(28-11-19)20(18-4-5-22(32)30(3)13-18)14-31(21)12-17-6-8-25(26,27)9-7-17/h4-5,10-11,13-14,17H,6-9,12H2,1-3H3.

What are the key properties of 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one?

5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one has a molecular weight of 452.51 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 118059973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).