4-[[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid

C20H14ClFN2O4 — CID 58905349

IUPAC4-[[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(Cl)cnc2Oc2ccc(F)cc2)cc1
InChIInChI=1S/C20H14ClFN2O4/c21-14-9-17(19(24-11-14)28-16-7-5-15(22)6-8-16)18(25)23-10-12-1-3-13(4-2-12)20(26)27/h1-9,11H,10H2,(H,23,25)(H,26,27)
InChIKeyDJRNTZODJOPRSE-UHFFFAOYSA-N
MW400.79 g/mol
LogP4.29
Rot. Bonds6

About 4-[[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid

4-[[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 58905349) has the molecular formula C20H14ClFN2O4 and a molecular weight of 400.79 g/mol. Its IUPAC name is 4-[[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid
PubChem CID58905349
Molecular FormulaC20H14ClFN2O4
Molecular Weight400.79 g/mol
Exact Mass400.06
IUPAC Name4-[[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(Cl)cnc2Oc2ccc(F)cc2)cc1
InChIInChI=1S/C20H14ClFN2O4/c21-14-9-17(19(24-11-14)28-16-7-5-15(22)6-8-16)18(25)23-10-12-1-3-13(4-2-12)20(26)27/h1-9,11H,10H2,(H,23,25)(H,26,27)
InChIKeyDJRNTZODJOPRSE-UHFFFAOYSA-N
XLogP4.29
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.79
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid (CID 58905349) is 4-[[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(Cl)cnc2Oc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is DJRNTZODJOPRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN2O4/c21-14-9-17(19(24-11-14)28-16-7-5-15(22)6-8-16)18(25)23-10-12-1-3-13(4-2-12)20(26)27/h1-9,11H,10H2,(H,23,25)(H,26,27).
What are the key properties of 4-[[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid?
4-[[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 400.79 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 58905349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).