4-[2-[4-[5-chloro-2-(4-fluoroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]benzoic acid

C27H24ClFN4O5 — CID 135205818

IUPAC4-[2-[4-[5-chloro-2-(4-fluoroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]benzoic acid
SMILESCCCC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnc(F)c2)cc1=O
InChIInChI=1S/C27H24ClFN4O5/c1-3-4-22(26(35)31-18-8-5-16(6-9-18)27(36)37)33-13-23(38-2)20(12-25(33)34)19-11-17(28)7-10-21(19)32-14-24(29)30-15-32/h5-15,22H,3-4H2,1-2H3,(H,31,35)(H,36,37)
InChIKeyUEDRHDRNPGYCFA-UHFFFAOYSA-N
MW538.96 g/mol
LogP5.18
Rot. Bonds9

About 4-[2-[4-[5-chloro-2-(4-fluoroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]benzoic acid

4-[2-[4-[5-chloro-2-(4-fluoroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]benzoic acid (PubChem CID 135205818) has the molecular formula C27H24ClFN4O5 and a molecular weight of 538.96 g/mol. Its IUPAC name is 4-[2-[4-[5-chloro-2-(4-fluoroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[5-chloro-2-(4-fluoroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]benzoic acid
PubChem CID135205818
Molecular FormulaC27H24ClFN4O5
Molecular Weight538.96 g/mol
Exact Mass538.14
IUPAC Name4-[2-[4-[5-chloro-2-(4-fluoroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]benzoic acid
SMILESCCCC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnc(F)c2)cc1=O
InChIInChI=1S/C27H24ClFN4O5/c1-3-4-22(26(35)31-18-8-5-16(6-9-18)27(36)37)33-13-23(38-2)20(12-25(33)34)19-11-17(28)7-10-21(19)32-14-24(29)30-15-32/h5-15,22H,3-4H2,1-2H3,(H,31,35)(H,36,37)
InChIKeyUEDRHDRNPGYCFA-UHFFFAOYSA-N
XLogP5.18
TPSA115.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.96
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[5-chloro-2-(4-fluoroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]benzoic acid?
The IUPAC name of 4-[2-[4-[5-chloro-2-(4-fluoroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]benzoic acid (CID 135205818) is 4-[2-[4-[5-chloro-2-(4-fluoroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]benzoic acid.
What is the SMILES notation for 4-[2-[4-[5-chloro-2-(4-fluoroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]benzoic acid?
The canonical SMILES for 4-[2-[4-[5-chloro-2-(4-fluoroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]benzoic acid is CCCC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnc(F)c2)cc1=O.
What is the InChIKey of 4-[2-[4-[5-chloro-2-(4-fluoroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]benzoic acid?
The InChIKey is UEDRHDRNPGYCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN4O5/c1-3-4-22(26(35)31-18-8-5-16(6-9-18)27(36)37)33-13-23(38-2)20(12-25(33)34)19-11-17(28)7-10-21(19)32-14-24(29)30-15-32/h5-15,22H,3-4H2,1-2H3,(H,31,35)(H,36,37).
What are the key properties of 4-[2-[4-[5-chloro-2-(4-fluoroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]benzoic acid?
4-[2-[4-[5-chloro-2-(4-fluoroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]benzoic acid has a molecular weight of 538.96 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[5-chloro-2-(4-fluoroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]benzoic acid is sourced from PubChem (CID 135205818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).