5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carbonitrile

C25H25N5O2 — CID 118060166

About 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carbonitrile

5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carbonitrile (PubChem CID 118060166) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carbonitrile
• PubChem CID: 118060166
• Molecular Formula: C25H25N5O2
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.20
• IUPAC Name: 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carbonitrile
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3ccc(C#N)nc3)cn(CC3(C)CCOCC3)c2c1
• InChI: InChI=1S/C25H25N5O2/c1-16-23(17(2)32-29-16)19-10-22-24(28-13-19)21(18-4-5-20(11-26)27-12-18)14-30(22)15-25(3)6-8-31-9-7-25/h4-5,10,12-14H,6-9,15H2,1-3H3
• InChIKey: JBFCESBHIXQELR-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 89.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	5.06
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 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carbonitrile?

The IUPAC name of 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carbonitrile (CID 118060166) is 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carbonitrile.

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

The canonical SMILES for 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carbonitrile is Cc1noc(C)c1-c1cnc2c(-c3ccc(C#N)nc3)cn(CC3(C)CCOCC3)c2c1.

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

The InChIKey is JBFCESBHIXQELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-16-23(17(2)32-29-16)19-10-22-24(28-13-19)21(18-4-5-20(11-26)27-12-18)14-30(22)15-25(3)6-8-31-9-7-25/h4-5,10,12-14H,6-9,15H2,1-3H3.

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

5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carbonitrile has a molecular weight of 427.51 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 118060166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).