1-[1-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxypyridin-2-one

C29H23ClFN9O2 — CID 162353763

About 1-[1-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxypyridin-2-one

1-[1-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxypyridin-2-one (PubChem CID 162353763) has the molecular formula C29H23ClFN9O2 and a molecular weight of 584.02 g/mol. Its IUPAC name is 1-[1-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxypyridin-2-one.

Molecular Properties

• Compound Name: 1-[1-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxypyridin-2-one
• PubChem CID: 162353763
• Molecular Formula: C29H23ClFN9O2
• Molecular Weight: 584.02 g/mol
• Exact Mass: 583.16
• IUPAC Name: 1-[1-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxypyridin-2-one
• SMILES: COc1cn(C(Cc2ccccc2)c2ncc(-c3ccc(N)nc3F)[nH]2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
• InChI: InChI=1S/C29H23ClFN9O2/c1-42-25-15-39(27(41)13-21(25)20-12-18(30)7-9-23(20)40-16-34-37-38-40)24(11-17-5-3-2-4-6-17)29-33-14-22(35-29)19-8-10-26(32)36-28(19)31/h2-10,12-16,24H,11H2,1H3,(H2,32,36)(H,33,35)
• InChIKey: PZBNDNDBZLHLNJ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 142.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.02
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxypyridin-2-one?

The IUPAC name of 1-[1-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxypyridin-2-one (CID 162353763) is 1-[1-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxypyridin-2-one.

What is the SMILES notation for 1-[1-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxypyridin-2-one?

The canonical SMILES for 1-[1-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxypyridin-2-one is COc1cn(C(Cc2ccccc2)c2ncc(-c3ccc(N)nc3F)[nH]2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1.

What is the InChIKey of 1-[1-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxypyridin-2-one?

The InChIKey is PZBNDNDBZLHLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN9O2/c1-42-25-15-39(27(41)13-21(25)20-12-18(30)7-9-23(20)40-16-34-37-38-40)24(11-17-5-3-2-4-6-17)29-33-14-22(35-29)19-8-10-26(32)36-28(19)31/h2-10,12-16,24H,11H2,1H3,(H2,32,36)(H,33,35).

What are the key properties of 1-[1-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxypyridin-2-one?

1-[1-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxypyridin-2-one has a molecular weight of 584.02 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxypyridin-2-one is sourced from PubChem (CID 162353763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).