4-[1-[(1-fluorocyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

C23H26FN5O — CID 90448951

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

4-[1-[(1-fluorocyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 90448951) has the molecular formula C23H26FN5O and a molecular weight of 407.49 g/mol. Its IUPAC name is 4-[1-[(1-fluorocyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[1-[(1-fluorocyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 90448951
• Molecular Formula: C23H26FN5O
• Molecular Weight: 407.49 g/mol
• Exact Mass: 407.21
• IUPAC Name: 4-[1-[(1-fluorocyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)cn(CC3(F)CCCCC3)c2c1
• InChI: InChI=1S/C23H26FN5O/c1-15-21(16(2)30-27-15)17-9-20-22(25-10-17)19(18-11-26-28(3)12-18)13-29(20)14-23(24)7-5-4-6-8-23/h9-13H,4-8,14H2,1-3H3
• InChIKey: DKUMXPKHOMEAKF-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.49
LogP ≤ 5	5.38
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-fluorocyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of 4-[1-[(1-fluorocyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 90448951) is 4-[1-[(1-fluorocyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

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

The canonical SMILES for 4-[1-[(1-fluorocyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)cn(CC3(F)CCCCC3)c2c1.

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

The InChIKey is DKUMXPKHOMEAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O/c1-15-21(16(2)30-27-15)17-9-20-22(25-10-17)19(18-11-26-28(3)12-18)13-29(20)14-23(24)7-5-4-6-8-23/h9-13H,4-8,14H2,1-3H3.

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

4-[1-[(1-fluorocyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 407.49 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(1-fluorocyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 90448951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).