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

C26H26FN7O — CID 118059991

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

4-[1-[(1-fluorocyclohexyl)methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 118059991) has the molecular formula C26H26FN7O and a molecular weight of 471.54 g/mol. Its IUPAC name is 4-[1-[(1-fluorocyclohexyl)methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[1-[(1-fluorocyclohexyl)methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 118059991
• Molecular Formula: C26H26FN7O
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.22
• IUPAC Name: 4-[1-[(1-fluorocyclohexyl)methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3ccc(-c4nn[nH]n4)cc3)cn(CC3(F)CCCCC3)c2c1
• InChI: InChI=1S/C26H26FN7O/c1-16-23(17(2)35-31-16)20-12-22-24(28-13-20)21(14-34(22)15-26(27)10-4-3-5-11-26)18-6-8-19(9-7-18)25-29-32-33-30-25/h6-9,12-14H,3-5,10-11,15H2,1-2H3,(H,29,30,32,33)
• InChIKey: IZPSSHDEQDFQIZ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 98.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
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-[1-[(1-fluorocyclohexyl)methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of 4-[1-[(1-fluorocyclohexyl)methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 118059991) is 4-[1-[(1-fluorocyclohexyl)methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

What is the SMILES notation for 4-[1-[(1-fluorocyclohexyl)methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for 4-[1-[(1-fluorocyclohexyl)methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(-c3ccc(-c4nn[nH]n4)cc3)cn(CC3(F)CCCCC3)c2c1.

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

The InChIKey is IZPSSHDEQDFQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O/c1-16-23(17(2)35-31-16)20-12-22-24(28-13-20)21(14-34(22)15-26(27)10-4-3-5-11-26)18-6-8-19(9-7-18)25-29-32-33-30-25/h6-9,12-14H,3-5,10-11,15H2,1-2H3,(H,29,30,32,33).

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

4-[1-[(1-fluorocyclohexyl)methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 471.54 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(1-fluorocyclohexyl)methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 118059991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).