2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid

C42H38F2N4O6 — CID 157141002

IUPAC2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCCOc1ccc(F)c(-c2ccc(Nc3ccc(C)cc3C(=O)O)cn2)c1.COc1ccc(F)c(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2C)c1
InChIInChI=1S/2C21H19FN2O3/c1-12-4-7-19(17(8-12)21(25)26)24-14-9-13(2)20(23-11-14)16-10-15(27-3)5-6-18(16)22;1-3-27-15-6-7-18(22)16(11-15)19-9-5-14(12-23-19)24-20-8-4-13(2)10-17(20)21(25)26/h4-11,24H,1-3H3,(H,25,26);4-12,24H,3H2,1-2H3,(H,25,26)
InChIKeyAKEMYNVDTUASDM-UHFFFAOYSA-N
MW732.78 g/mol
LogP9.99
Rot. Bonds11

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

2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid (PubChem CID 157141002) has the molecular formula C42H38F2N4O6 and a molecular weight of 732.78 g/mol. Its IUPAC name is 2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
PubChem CID157141002
Molecular FormulaC42H38F2N4O6
Molecular Weight732.78 g/mol
Exact Mass732.28
IUPAC Name2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCCOc1ccc(F)c(-c2ccc(Nc3ccc(C)cc3C(=O)O)cn2)c1.COc1ccc(F)c(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2C)c1
InChIInChI=1S/2C21H19FN2O3/c1-12-4-7-19(17(8-12)21(25)26)24-14-9-13(2)20(23-11-14)16-10-15(27-3)5-6-18(16)22;1-3-27-15-6-7-18(22)16(11-15)19-9-5-14(12-23-19)24-20-8-4-13(2)10-17(20)21(25)26/h4-11,24H,1-3H3,(H,25,26);4-12,24H,3H2,1-2H3,(H,25,26)
InChIKeyAKEMYNVDTUASDM-UHFFFAOYSA-N
XLogP9.99
TPSA142.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.78
LogP ≤ 59.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid with MolForge

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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;2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid (CID 157141002) is 2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid is CCOc1ccc(F)c(-c2ccc(Nc3ccc(C)cc3C(=O)O)cn2)c1.COc1ccc(F)c(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2C)c1.
What is the InChIKey of 2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
The InChIKey is AKEMYNVDTUASDM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H19FN2O3/c1-12-4-7-19(17(8-12)21(25)26)24-14-9-13(2)20(23-11-14)16-10-15(27-3)5-6-18(16)22;1-3-27-15-6-7-18(22)16(11-15)19-9-5-14(12-23-19)24-20-8-4-13(2)10-17(20)21(25)26/h4-11,24H,1-3H3,(H,25,26);4-12,24H,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-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid has a molecular weight of 732.78 g/mol, XLogP of 9.99, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 157141002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).