2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid

C21H19FN2O3 — CID 25187573

IUPAC2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCCOc1ccc(F)c(-c2ccc(Nc3ccc(C)cc3C(=O)O)cn2)c1
InChIInChI=1S/C21H19FN2O3/c1-3-27-15-6-7-18(22)16(11-15)19-9-5-14(12-23-19)24-20-8-4-13(2)10-17(20)21(25)26/h4-12,24H,3H2,1-2H3,(H,25,26)
InChIKeyYKRQBYOUFSSULJ-UHFFFAOYSA-N
MW366.39 g/mol
LogP5.04
Rot. Bonds6

About 2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid

2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid (PubChem CID 25187573) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is 2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
PubChem CID25187573
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Name2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCCOc1ccc(F)c(-c2ccc(Nc3ccc(C)cc3C(=O)O)cn2)c1
InChIInChI=1S/C21H19FN2O3/c1-3-27-15-6-7-18(22)16(11-15)19-9-5-14(12-23-19)24-20-8-4-13(2)10-17(20)21(25)26/h4-12,24H,3H2,1-2H3,(H,25,26)
InChIKeyYKRQBYOUFSSULJ-UHFFFAOYSA-N
XLogP5.04
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.39
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid (CID 25187573) is 2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid is CCOc1ccc(F)c(-c2ccc(Nc3ccc(C)cc3C(=O)O)cn2)c1.
What is the InChIKey of 2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
The InChIKey is YKRQBYOUFSSULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3/c1-3-27-15-6-7-18(22)16(11-15)19-9-5-14(12-23-19)24-20-8-4-13(2)10-17(20)21(25)26/h4-12,24H,3H2,1-2H3,(H,25,26).
What are the key properties of 2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid has a molecular weight of 366.39 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 25187573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).