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

C25H26F2N6O — CID 118060025

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

3-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile (PubChem CID 118060025) has the molecular formula C25H26F2N6O and a molecular weight of 464.52 g/mol. Its IUPAC name is 3-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile
• PubChem CID: 118060025
• Molecular Formula: C25H26F2N6O
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.21
• IUPAC Name: 3-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3cnn(CCC#N)c3)cn(CC3CCC(F)(F)CC3)c2c1
• InChI: InChI=1S/C25H26F2N6O/c1-16-23(17(2)34-31-16)19-10-22-24(29-11-19)21(20-12-30-33(14-20)9-3-8-28)15-32(22)13-18-4-6-25(26,27)7-5-18/h10-12,14-15,18H,3-7,9,13H2,1-2H3
• InChIKey: XQPVHCCTSQTYPY-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 85.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile (CID 118060025) is 3-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile.

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

The canonical SMILES for 3-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile is Cc1noc(C)c1-c1cnc2c(-c3cnn(CCC#N)c3)cn(CC3CCC(F)(F)CC3)c2c1.

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

The InChIKey is XQPVHCCTSQTYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O/c1-16-23(17(2)34-31-16)19-10-22-24(29-11-19)21(20-12-30-33(14-20)9-3-8-28)15-32(22)13-18-4-6-25(26,27)7-5-18/h10-12,14-15,18H,3-7,9,13H2,1-2H3.

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

3-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 464.52 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 118060025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).