4-(5-fluoro-2-methoxyphenyl)-2-[4-(2H-tetrazol-5-yl)cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridine

C21H19FN6O — CID 90420322

About 4-(5-fluoro-2-methoxyphenyl)-2-[4-(2H-tetrazol-5-yl)cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridine

4-(5-fluoro-2-methoxyphenyl)-2-[4-(2H-tetrazol-5-yl)cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90420322) has the molecular formula C21H19FN6O and a molecular weight of 390.42 g/mol. Its IUPAC name is 4-(5-fluoro-2-methoxyphenyl)-2-[4-(2H-tetrazol-5-yl)cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 4-(5-fluoro-2-methoxyphenyl)-2-[4-(2H-tetrazol-5-yl)cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 90420322
• Molecular Formula: C21H19FN6O
• Molecular Weight: 390.42 g/mol
• Exact Mass: 390.16
• IUPAC Name: 4-(5-fluoro-2-methoxyphenyl)-2-[4-(2H-tetrazol-5-yl)cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(c4nn[nH]n4)CC3)cc12
• InChI: InChI=1S/C21H19FN6O/c1-29-19-7-6-14(22)10-16(19)15-8-9-23-21-17(15)11-18(24-21)12-2-4-13(5-3-12)20-25-27-28-26-20/h2,6-11,13H,3-5H2,1H3,(H,23,24)(H,25,26,27,28)
• InChIKey: WNCZUSJOISZOGN-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 92.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.42
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-2-[4-(2H-tetrazol-5-yl)cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-2-[4-(2H-tetrazol-5-yl)cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridine (CID 90420322) is 4-(5-fluoro-2-methoxyphenyl)-2-[4-(2H-tetrazol-5-yl)cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 4-(5-fluoro-2-methoxyphenyl)-2-[4-(2H-tetrazol-5-yl)cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 4-(5-fluoro-2-methoxyphenyl)-2-[4-(2H-tetrazol-5-yl)cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridine is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(c4nn[nH]n4)CC3)cc12.

What is the InChIKey of 4-(5-fluoro-2-methoxyphenyl)-2-[4-(2H-tetrazol-5-yl)cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is WNCZUSJOISZOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O/c1-29-19-7-6-14(22)10-16(19)15-8-9-23-21-17(15)11-18(24-21)12-2-4-13(5-3-12)20-25-27-28-26-20/h2,6-11,13H,3-5H2,1H3,(H,23,24)(H,25,26,27,28).

What are the key properties of 4-(5-fluoro-2-methoxyphenyl)-2-[4-(2H-tetrazol-5-yl)cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridine?

4-(5-fluoro-2-methoxyphenyl)-2-[4-(2H-tetrazol-5-yl)cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 390.42 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-fluoro-2-methoxyphenyl)-2-[4-(2H-tetrazol-5-yl)cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90420322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).