1-[(1S)-1-[5-(5-chloro-3-pyridinyl)-1H-imidazol-2-yl]-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one

C28H19Cl2FN8O — CID 118871428

About 1-[(1S)-1-[5-(5-chloro-3-pyridinyl)-1H-imidazol-2-yl]-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one

1-[(1S)-1-[5-(5-chloro-3-pyridinyl)-1H-imidazol-2-yl]-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one (PubChem CID 118871428) has the molecular formula C28H19Cl2FN8O and a molecular weight of 573.42 g/mol. Its IUPAC name is 1-[(1S)-1-[5-(5-chloro-3-pyridinyl)-1H-imidazol-2-yl]-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[(1S)-1-[5-(5-chloro-3-pyridinyl)-1H-imidazol-2-yl]-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one
• PubChem CID: 118871428
• Molecular Formula: C28H19Cl2FN8O
• Molecular Weight: 573.42 g/mol
• Exact Mass: 572.10
• IUPAC Name: 1-[(1S)-1-[5-(5-chloro-3-pyridinyl)-1H-imidazol-2-yl]-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one
• SMILES: O=c1cc(-c2cc(Cl)ccc2-n2cnnn2)ccn1[C@@H](Cc1ccc(F)cc1)c1ncc(-c2cncc(Cl)c2)[nH]1
• InChI: InChI=1S/C28H19Cl2FN8O/c29-20-3-6-25(39-16-34-36-37-39)23(12-20)18-7-8-38(27(40)11-18)26(9-17-1-4-22(31)5-2-17)28-33-15-24(35-28)19-10-21(30)14-32-13-19/h1-8,10-16,26H,9H2,(H,33,35)/t26-/m0/s1
• InChIKey: KUOVNQBPUXAOPZ-SANMLTNESA-N
• XLogP: 5.55
• TPSA: 107.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.42
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[5-(5-chloro-3-pyridinyl)-1H-imidazol-2-yl]-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one?

The IUPAC name of 1-[(1S)-1-[5-(5-chloro-3-pyridinyl)-1H-imidazol-2-yl]-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one (CID 118871428) is 1-[(1S)-1-[5-(5-chloro-3-pyridinyl)-1H-imidazol-2-yl]-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one.

What is the SMILES notation for 1-[(1S)-1-[5-(5-chloro-3-pyridinyl)-1H-imidazol-2-yl]-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one?

The canonical SMILES for 1-[(1S)-1-[5-(5-chloro-3-pyridinyl)-1H-imidazol-2-yl]-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one is O=c1cc(-c2cc(Cl)ccc2-n2cnnn2)ccn1[C@@H](Cc1ccc(F)cc1)c1ncc(-c2cncc(Cl)c2)[nH]1.

What is the InChIKey of 1-[(1S)-1-[5-(5-chloro-3-pyridinyl)-1H-imidazol-2-yl]-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one?

The InChIKey is KUOVNQBPUXAOPZ-SANMLTNESA-N. The full InChI is InChI=1S/C28H19Cl2FN8O/c29-20-3-6-25(39-16-34-36-37-39)23(12-20)18-7-8-38(27(40)11-18)26(9-17-1-4-22(31)5-2-17)28-33-15-24(35-28)19-10-21(30)14-32-13-19/h1-8,10-16,26H,9H2,(H,33,35)/t26-/m0/s1.

What are the key properties of 1-[(1S)-1-[5-(5-chloro-3-pyridinyl)-1H-imidazol-2-yl]-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one?

1-[(1S)-1-[5-(5-chloro-3-pyridinyl)-1H-imidazol-2-yl]-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one has a molecular weight of 573.42 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-[5-(5-chloro-3-pyridinyl)-1H-imidazol-2-yl]-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one is sourced from PubChem (CID 118871428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).