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

C27H34FN5O — CID 130278123

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

4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 130278123) has the molecular formula C27H34FN5O and a molecular weight of 463.60 g/mol. Its IUPAC name is 4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-(2-methylpropyl)pyrazol-4-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-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 130278123
• Molecular Formula: C27H34FN5O
• Molecular Weight: 463.60 g/mol
• Exact Mass: 463.27
• IUPAC Name: 4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(C)C)c3)cn(CC3CCC(C)(F)CC3)c2c1
• InChI: InChI=1S/C27H34FN5O/c1-17(2)13-33-15-22(12-30-33)23-16-32(14-20-6-8-27(5,28)9-7-20)24-10-21(11-29-26(23)24)25-18(3)31-34-19(25)4/h10-12,15-17,20H,6-9,13-14H2,1-5H3
• InChIKey: RNZNOJMASFYUAC-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.60
LogP ≤ 5	6.75
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-[(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-(2-methylpropyl)pyrazol-4-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-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 130278123) is 4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-(2-methylpropyl)pyrazol-4-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-[1-(2-methylpropyl)pyrazol-4-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-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(C)C)c3)cn(CC3CCC(C)(F)CC3)c2c1.

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

The InChIKey is RNZNOJMASFYUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O/c1-17(2)13-33-15-22(12-30-33)23-16-32(14-20-6-8-27(5,28)9-7-20)24-10-21(11-29-26(23)24)25-18(3)31-34-19(25)4/h10-12,15-17,20H,6-9,13-14H2,1-5H3.

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

4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 463.60 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 130278123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).