4-[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-2-fluorobenzamide

C26H25ClFN7O4 — CID 135205878

About 4-[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-2-fluorobenzamide

4-[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-2-fluorobenzamide (PubChem CID 135205878) has the molecular formula C26H25ClFN7O4 and a molecular weight of 553.98 g/mol. Its IUPAC name is 4-[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-2-fluorobenzamide
• PubChem CID: 135205878
• Molecular Formula: C26H25ClFN7O4
• Molecular Weight: 553.98 g/mol
• Exact Mass: 553.16
• IUPAC Name: 4-[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-2-fluorobenzamide
• SMILES: CCCCC(C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnn2)cc1=O
• InChI: InChI=1S/C26H25ClFN7O4/c1-3-4-5-22(26(38)31-16-7-8-17(25(29)37)20(28)11-16)34-13-23(39-2)19(12-24(34)36)18-10-15(27)6-9-21(18)35-14-30-32-33-35/h6-14,22H,3-5H2,1-2H3,(H2,29,37)(H,31,38)
• InChIKey: VQBUYPWHWZACJN-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 147.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.98
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-2-fluorobenzamide?

The IUPAC name of 4-[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-2-fluorobenzamide (CID 135205878) is 4-[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-2-fluorobenzamide.

What is the SMILES notation for 4-[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-2-fluorobenzamide?

The canonical SMILES for 4-[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-2-fluorobenzamide is CCCCC(C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnn2)cc1=O.

What is the InChIKey of 4-[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-2-fluorobenzamide?

The InChIKey is VQBUYPWHWZACJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN7O4/c1-3-4-5-22(26(38)31-16-7-8-17(25(29)37)20(28)11-16)34-13-23(39-2)19(12-24(34)36)18-10-15(27)6-9-21(18)35-14-30-32-33-35/h6-14,22H,3-5H2,1-2H3,(H2,29,37)(H,31,38).

What are the key properties of 4-[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-2-fluorobenzamide?

4-[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-2-fluorobenzamide has a molecular weight of 553.98 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-2-fluorobenzamide is sourced from PubChem (CID 135205878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).