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

C40H34F2N4O5 — CID 158275076

IUPAC2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCOc1ccc(F)c(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2C)c1.Cc1ccc(Nc2ccc(-c3ccccc3F)nc2)c(C(=O)O)c1
InChIInChI=1S/C21H19FN2O3.C19H15FN2O2/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;1-12-6-8-18(15(10-12)19(23)24)22-13-7-9-17(21-11-13)14-4-2-3-5-16(14)20/h4-11,24H,1-3H3,(H,25,26);2-11,22H,1H3,(H,23,24)
InChIKeyGJMXFJLOLGJEJQ-UHFFFAOYSA-N
MW688.73 g/mol
LogP9.59
Rot. Bonds9

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

2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid (PubChem CID 158275076) has the molecular formula C40H34F2N4O5 and a molecular weight of 688.73 g/mol. Its IUPAC name is 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
PubChem CID158275076
Molecular FormulaC40H34F2N4O5
Molecular Weight688.73 g/mol
Exact Mass688.25
IUPAC Name2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCOc1ccc(F)c(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2C)c1.Cc1ccc(Nc2ccc(-c3ccccc3F)nc2)c(C(=O)O)c1
InChIInChI=1S/C21H19FN2O3.C19H15FN2O2/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;1-12-6-8-18(15(10-12)19(23)24)22-13-7-9-17(21-11-13)14-4-2-3-5-16(14)20/h4-11,24H,1-3H3,(H,25,26);2-11,22H,1H3,(H,23,24)
InChIKeyGJMXFJLOLGJEJQ-UHFFFAOYSA-N
XLogP9.59
TPSA133.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.73
LogP ≤ 59.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid (CID 158275076) is 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid is COc1ccc(F)c(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2C)c1.Cc1ccc(Nc2ccc(-c3ccccc3F)nc2)c(C(=O)O)c1.
What is the InChIKey of 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
The InChIKey is GJMXFJLOLGJEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3.C19H15FN2O2/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;1-12-6-8-18(15(10-12)19(23)24)22-13-7-9-17(21-11-13)14-4-2-3-5-16(14)20/h4-11,24H,1-3H3,(H,25,26);2-11,22H,1H3,(H,23,24).
What are the key properties of 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid has a molecular weight of 688.73 g/mol, XLogP of 9.59, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 158275076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).