4-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]-3-methylbenzoic acid

C21H16F2N2O4 — CID 58905325

IUPAC4-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1CNC(=O)c1cc(F)cnc1Oc1ccc(F)cc1
InChIInChI=1S/C21H16F2N2O4/c1-12-8-13(21(27)28)2-3-14(12)10-24-19(26)18-9-16(23)11-25-20(18)29-17-6-4-15(22)5-7-17/h2-9,11H,10H2,1H3,(H,24,26)(H,27,28)
InChIKeyKEJFCRJZFXKLNQ-UHFFFAOYSA-N
MW398.37 g/mol
LogP4.09
Rot. Bonds6

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

4-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]-3-methylbenzoic acid (PubChem CID 58905325) has the molecular formula C21H16F2N2O4 and a molecular weight of 398.37 g/mol. Its IUPAC name is 4-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]-3-methylbenzoic acid
PubChem CID58905325
Molecular FormulaC21H16F2N2O4
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Name4-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1CNC(=O)c1cc(F)cnc1Oc1ccc(F)cc1
InChIInChI=1S/C21H16F2N2O4/c1-12-8-13(21(27)28)2-3-14(12)10-24-19(26)18-9-16(23)11-25-20(18)29-17-6-4-15(22)5-7-17/h2-9,11H,10H2,1H3,(H,24,26)(H,27,28)
InChIKeyKEJFCRJZFXKLNQ-UHFFFAOYSA-N
XLogP4.09
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]-3-methylbenzoic acid?
The IUPAC name of 4-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]-3-methylbenzoic acid (CID 58905325) is 4-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1CNC(=O)c1cc(F)cnc1Oc1ccc(F)cc1.
What is the InChIKey of 4-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]-3-methylbenzoic acid?
The InChIKey is KEJFCRJZFXKLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O4/c1-12-8-13(21(27)28)2-3-14(12)10-24-19(26)18-9-16(23)11-25-20(18)29-17-6-4-15(22)5-7-17/h2-9,11H,10H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 4-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]-3-methylbenzoic acid?
4-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]-3-methylbenzoic acid has a molecular weight of 398.37 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]-3-methylbenzoic acid is sourced from PubChem (CID 58905325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).