2-[[2-fluoro-4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]methylamino]pyridine-4-carboxylic acid

C21H16F2N2O4 — CID 11703981

IUPAC2-[[2-fluoro-4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]methylamino]pyridine-4-carboxylic acid
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNc2cc(C(=O)O)ccn2)c(F)c1
InChIInChI=1S/C21H16F2N2O4/c1-29-21(28)19-15(3-2-4-16(19)22)12-5-6-14(17(23)9-12)11-25-18-10-13(20(26)27)7-8-24-18/h2-10H,11H2,1H3,(H,24,25)(H,26,27)
InChIKeyALYMFEAGAIQNNM-UHFFFAOYSA-N
MW398.37 g/mol
LogP4.12
Rot. Bonds6

About 2-[[2-fluoro-4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]methylamino]pyridine-4-carboxylic acid

2-[[2-fluoro-4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]methylamino]pyridine-4-carboxylic acid (PubChem CID 11703981) has the molecular formula C21H16F2N2O4 and a molecular weight of 398.37 g/mol. Its IUPAC name is 2-[[2-fluoro-4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-fluoro-4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]methylamino]pyridine-4-carboxylic acid
PubChem CID11703981
Molecular FormulaC21H16F2N2O4
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Name2-[[2-fluoro-4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]methylamino]pyridine-4-carboxylic acid
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNc2cc(C(=O)O)ccn2)c(F)c1
InChIInChI=1S/C21H16F2N2O4/c1-29-21(28)19-15(3-2-4-16(19)22)12-5-6-14(17(23)9-12)11-25-18-10-13(20(26)27)7-8-24-18/h2-10H,11H2,1H3,(H,24,25)(H,26,27)
InChIKeyALYMFEAGAIQNNM-UHFFFAOYSA-N
XLogP4.12
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[2-fluoro-4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]methylamino]pyridine-4-carboxylic acid (CID 11703981) is 2-[[2-fluoro-4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[2-fluoro-4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[2-fluoro-4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]methylamino]pyridine-4-carboxylic acid is COC(=O)c1c(F)cccc1-c1ccc(CNc2cc(C(=O)O)ccn2)c(F)c1.
What is the InChIKey of 2-[[2-fluoro-4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is ALYMFEAGAIQNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O4/c1-29-21(28)19-15(3-2-4-16(19)22)12-5-6-14(17(23)9-12)11-25-18-10-13(20(26)27)7-8-24-18/h2-10H,11H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[2-fluoro-4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]methylamino]pyridine-4-carboxylic acid?
2-[[2-fluoro-4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 398.37 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 11703981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).