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

C25H29F2N5O2 — CID 130278058

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

4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 130278058) has the molecular formula C25H29F2N5O2 and a molecular weight of 469.54 g/mol. Its IUPAC name is 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 130278058
• Molecular Formula: C25H29F2N5O2
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.23
• IUPAC Name: 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(C)(F)F)c3)cn(CC3(C)CCOCC3)c2c1
• InChI: InChI=1S/C25H29F2N5O2/c1-16-22(17(2)34-30-16)18-9-21-23(28-10-18)20(19-11-29-32(12-19)15-25(4,26)27)13-31(21)14-24(3)5-7-33-8-6-24/h9-13H,5-8,14-15H2,1-4H3
• InChIKey: QVYJRLGBHGFKHO-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 70.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	5.64
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 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 130278058) is 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

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

The canonical SMILES for 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(C)(F)F)c3)cn(CC3(C)CCOCC3)c2c1.

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

The InChIKey is QVYJRLGBHGFKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O2/c1-16-22(17(2)34-30-16)18-9-21-23(28-10-18)20(19-11-29-32(12-19)15-25(4,26)27)13-31(21)14-24(3)5-7-33-8-6-24/h9-13H,5-8,14-15H2,1-4H3.

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

4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 469.54 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 130278058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).