4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]-2-fluorobenzoic acid

C23H15Cl2F2N5O5 — CID 175548688

About 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]-2-fluorobenzoic acid

4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]-2-fluorobenzoic acid (PubChem CID 175548688) has the molecular formula C23H15Cl2F2N5O5 and a molecular weight of 550.31 g/mol. Its IUPAC name is 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]-2-fluorobenzoic acid
• PubChem CID: 175548688
• Molecular Formula: C23H15Cl2F2N5O5
• Molecular Weight: 550.31 g/mol
• Exact Mass: 549.04
• IUPAC Name: 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]-2-fluorobenzoic acid
• SMILES: COc1cn(C(F)C(=O)Nc2ccc(C(=O)O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
• InChI: InChI=1S/C23H15Cl2F2N5O5/c1-37-18-9-31(21(27)22(34)28-12-3-4-13(23(35)36)16(26)7-12)20(33)8-15(18)14-6-11(24)2-5-17(14)32-10-19(25)29-30-32/h2-10,21H,1H3,(H,28,34)(H,35,36)
• InChIKey: LOHGSBVGHMMYJX-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 128.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.31
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]-2-fluorobenzoic acid?

The IUPAC name of 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]-2-fluorobenzoic acid (CID 175548688) is 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]-2-fluorobenzoic acid.

What is the SMILES notation for 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]-2-fluorobenzoic acid?

The canonical SMILES for 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]-2-fluorobenzoic acid is COc1cn(C(F)C(=O)Nc2ccc(C(=O)O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1.

What is the InChIKey of 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]-2-fluorobenzoic acid?

The InChIKey is LOHGSBVGHMMYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2F2N5O5/c1-37-18-9-31(21(27)22(34)28-12-3-4-13(23(35)36)16(26)7-12)20(33)8-15(18)14-6-11(24)2-5-17(14)32-10-19(25)29-30-32/h2-10,21H,1H3,(H,28,34)(H,35,36).

What are the key properties of 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]-2-fluorobenzoic acid?

4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]-2-fluorobenzoic acid has a molecular weight of 550.31 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 175548688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).