4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile

C27H26F2N4O — CID 130278142

About 4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile

4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile (PubChem CID 130278142) has the molecular formula C27H26F2N4O and a molecular weight of 460.53 g/mol. Its IUPAC name is 4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile
• PubChem CID: 130278142
• Molecular Formula: C27H26F2N4O
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.21
• IUPAC Name: 4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3ccc(C#N)cc3)cn(CC3(F)CCC(C)(F)CC3)c2c1
• InChI: InChI=1S/C27H26F2N4O/c1-17-24(18(2)34-32-17)21-12-23-25(31-14-21)22(20-6-4-19(13-30)5-7-20)15-33(23)16-27(29)10-8-26(3,28)9-11-27/h4-7,12,14-15H,8-11,16H2,1-3H3
• InChIKey: QJYQDAKNEODLBF-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 67.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile (CID 130278142) is 4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile.

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

The canonical SMILES for 4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile is Cc1noc(C)c1-c1cnc2c(-c3ccc(C#N)cc3)cn(CC3(F)CCC(C)(F)CC3)c2c1.

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

The InChIKey is QJYQDAKNEODLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O/c1-17-24(18(2)34-32-17)21-12-23-25(31-14-21)22(20-6-4-19(13-30)5-7-20)15-33(23)16-27(29)10-8-26(3,28)9-11-27/h4-7,12,14-15H,8-11,16H2,1-3H3.

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

4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile has a molecular weight of 460.53 g/mol, XLogP of 6.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 130278142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).