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

C26H25F4N3O — CID 90426799

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

4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(difluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 90426799) has the molecular formula C26H25F4N3O and a molecular weight of 471.50 g/mol. Its IUPAC name is 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(difluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(difluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 90426799
• Molecular Formula: C26H25F4N3O
• Molecular Weight: 471.50 g/mol
• Exact Mass: 471.19
• IUPAC Name: 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(difluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3ccc(C(F)F)cc3)cn(CC3CCC(F)(F)CC3)c2c1
• InChI: InChI=1S/C26H25F4N3O/c1-15-23(16(2)34-32-15)20-11-22-24(31-12-20)21(18-3-5-19(6-4-18)25(27)28)14-33(22)13-17-7-9-26(29,30)10-8-17/h3-6,11-12,14,17,25H,7-10,13H2,1-2H3
• InChIKey: BIPLRHQDVLHYOY-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.50
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[4-(difluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(difluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 90426799) is 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(difluoromethyl)phenyl]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-[4-(difluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(difluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(-c3ccc(C(F)F)cc3)cn(CC3CCC(F)(F)CC3)c2c1.

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

The InChIKey is BIPLRHQDVLHYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N3O/c1-15-23(16(2)34-32-15)20-11-22-24(31-12-20)21(18-3-5-19(6-4-18)25(27)28)14-33(22)13-17-7-9-26(29,30)10-8-17/h3-6,11-12,14,17,25H,7-10,13H2,1-2H3.

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

4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(difluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 471.50 g/mol, XLogP of 7.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(difluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 90426799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).