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

C26H31F2N5O — CID 118059471

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

4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 118059471) has the molecular formula C26H31F2N5O and a molecular weight of 467.56 g/mol. Its IUPAC name is 4-[1-[(4,4-difluorocyclohexyl)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-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 118059471
• Molecular Formula: C26H31F2N5O
• Molecular Weight: 467.56 g/mol
• Exact Mass: 467.25
• IUPAC Name: 4-[1-[(4,4-difluorocyclohexyl)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(F)(F)CC3)c2c1
• InChI: InChI=1S/C26H31F2N5O/c1-16(2)12-33-14-21(11-30-33)22-15-32(13-19-5-7-26(27,28)8-6-19)23-9-20(10-29-25(22)23)24-17(3)31-34-18(24)4/h9-11,14-16,19H,5-8,12-13H2,1-4H3
• InChIKey: BVTYQRCTEUGYKY-UHFFFAOYSA-N
• XLogP: 6.65
• 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	467.56
LogP ≤ 5	6.65
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-[(4,4-difluorocyclohexyl)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-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 118059471) is 4-[1-[(4,4-difluorocyclohexyl)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-[(4,4-difluorocyclohexyl)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-[(4,4-difluorocyclohexyl)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(F)(F)CC3)c2c1.

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

The InChIKey is BVTYQRCTEUGYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5O/c1-16(2)12-33-14-21(11-30-33)22-15-32(13-19-5-7-26(27,28)8-6-19)23-9-20(10-29-25(22)23)24-17(3)31-34-18(24)4/h9-11,14-16,19H,5-8,12-13H2,1-4H3.

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

4-[1-[(4,4-difluorocyclohexyl)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 467.56 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(4,4-difluorocyclohexyl)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 118059471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).