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

C25H28FN5O2 — CID 130278080

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

4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 130278080) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 130278080
• Molecular Formula: C25H28FN5O2
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.22
• IUPAC Name: 4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: COc1ncc(-c2cn(CC3CCC(C)(F)CC3)c3cc(-c4c(C)noc4C)cnc23)cn1
• InChI: InChI=1S/C25H28FN5O2/c1-15-22(16(2)33-30-15)18-9-21-23(27-10-18)20(19-11-28-24(32-4)29-12-19)14-31(21)13-17-5-7-25(3,26)8-6-17/h9-12,14,17H,5-8,13H2,1-4H3
• InChIKey: RKMSEIZUVAQCCH-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 78.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 130278080) is 4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

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

The canonical SMILES for 4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is COc1ncc(-c2cn(CC3CCC(C)(F)CC3)c3cc(-c4c(C)noc4C)cnc23)cn1.

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

The InChIKey is RKMSEIZUVAQCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-15-22(16(2)33-30-15)18-9-21-23(27-10-18)20(19-11-28-24(32-4)29-12-19)14-31(21)13-17-5-7-25(3,26)8-6-17/h9-12,14,17H,5-8,13H2,1-4H3.

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

4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 449.53 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 130278080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).