4-[[[5-fluoro-2-(4-phenylmethoxyphenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid

C27H21FN2O5 — CID 91108177

IUPAC4-[[[5-fluoro-2-(4-phenylmethoxyphenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(F)cnc2Oc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H21FN2O5/c28-21-14-24(25(31)29-15-18-6-8-20(9-7-18)27(32)33)26(30-16-21)35-23-12-10-22(11-13-23)34-17-19-4-2-1-3-5-19/h1-14,16H,15,17H2,(H,29,31)(H,32,33)
InChIKeyHZFZLSDFHIVSOO-UHFFFAOYSA-N
MW472.47 g/mol
LogP5.22
Rot. Bonds9

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

4-[[[5-fluoro-2-(4-phenylmethoxyphenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 91108177) has the molecular formula C27H21FN2O5 and a molecular weight of 472.47 g/mol. Its IUPAC name is 4-[[[5-fluoro-2-(4-phenylmethoxyphenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5-fluoro-2-(4-phenylmethoxyphenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid
PubChem CID91108177
Molecular FormulaC27H21FN2O5
Molecular Weight472.47 g/mol
Exact Mass472.14
IUPAC Name4-[[[5-fluoro-2-(4-phenylmethoxyphenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(F)cnc2Oc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H21FN2O5/c28-21-14-24(25(31)29-15-18-6-8-20(9-7-18)27(32)33)26(30-16-21)35-23-12-10-22(11-13-23)34-17-19-4-2-1-3-5-19/h1-14,16H,15,17H2,(H,29,31)(H,32,33)
InChIKeyHZFZLSDFHIVSOO-UHFFFAOYSA-N
XLogP5.22
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.47
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[[5-fluoro-2-(4-phenylmethoxyphenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[5-fluoro-2-(3-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid
CID 69051381
4-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid;methyl 4-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoate
CID 158285072
4-[[[2-(4-cyclopentylphenoxy)-5-fluoropyridine-3-carbonyl]amino]methyl]benzoic acid
CID 69047562
4-[[[2-(3-ethynylphenoxy)-5-fluoropyridine-3-carbonyl]amino]methyl]benzoic acid
CID 87672112
N-benzyl-2-(4-cyclopentylphenoxy)-5-fluoropyridine-3-carboxamide
CID 141112093
[4-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]phenyl]methylazanium chloride
CID 159167467
4-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]-3-methylbenzoic acid
CID 58905325
2-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]-3-methylbenzoic acid
CID 141335128
N-[(4-phenylmethoxyphenyl)methyl]pyridine-3-carboxamide
CID 23130542
5-fluoro-2-(4-fluorophenoxy)-N-[(4-formyl-3-methylphenyl)methyl]pyridine-3-carboxamide
CID 89207947
4-phenylmethoxybenzoic acid
CID 68896574
5-fluoro-2-(4-fluorophenoxy)-N-methylpyridine-3-carboxamide
CID 142274034

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-fluoro-2-(4-phenylmethoxyphenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[5-fluoro-2-(4-phenylmethoxyphenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid (CID 91108177) is 4-[[[5-fluoro-2-(4-phenylmethoxyphenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5-fluoro-2-(4-phenylmethoxyphenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5-fluoro-2-(4-phenylmethoxyphenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(F)cnc2Oc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[[[5-fluoro-2-(4-phenylmethoxyphenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is HZFZLSDFHIVSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O5/c28-21-14-24(25(31)29-15-18-6-8-20(9-7-18)27(32)33)26(30-16-21)35-23-12-10-22(11-13-23)34-17-19-4-2-1-3-5-19/h1-14,16H,15,17H2,(H,29,31)(H,32,33).
What are the key properties of 4-[[[5-fluoro-2-(4-phenylmethoxyphenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid?
4-[[[5-fluoro-2-(4-phenylmethoxyphenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 472.47 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-fluoro-2-(4-phenylmethoxyphenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 91108177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).