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

C44H42F2N4O6 — CID 68736259

IUPACethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCCOC(=O)c1cc(C)ccc1Nc1cnc(-c2cc(OC)ccc2F)c(C)c1.COc1ccc(F)c(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2C)c1
InChIInChI=1S/C23H23FN2O3.C21H19FN2O3/c1-5-29-23(27)19-10-14(2)6-9-21(19)26-16-11-15(3)22(25-13-16)18-12-17(28-4)7-8-20(18)24;1-12-4-7-19(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/h6-13,26H,5H2,1-4H3;4-11,24H,1-3H3,(H,25,26)
InChIKeyGSNLXURPMLQEEA-UHFFFAOYSA-N
MW760.84 g/mol
LogP10.39
Rot. Bonds11

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

ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid (PubChem CID 68736259) has the molecular formula C44H42F2N4O6 and a molecular weight of 760.84 g/mol. Its IUPAC name is ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Nameethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
PubChem CID68736259
Molecular FormulaC44H42F2N4O6
Molecular Weight760.84 g/mol
Exact Mass760.31
IUPAC Nameethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCCOC(=O)c1cc(C)ccc1Nc1cnc(-c2cc(OC)ccc2F)c(C)c1.COc1ccc(F)c(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2C)c1
InChIInChI=1S/C23H23FN2O3.C21H19FN2O3/c1-5-29-23(27)19-10-14(2)6-9-21(19)26-16-11-15(3)22(25-13-16)18-12-17(28-4)7-8-20(18)24;1-12-4-7-19(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/h6-13,26H,5H2,1-4H3;4-11,24H,1-3H3,(H,25,26)
InChIKeyGSNLXURPMLQEEA-UHFFFAOYSA-N
XLogP10.39
TPSA131.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.84
LogP ≤ 510.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate;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 ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
The IUPAC name of ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid (CID 68736259) is ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid.
What is the SMILES notation for ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
The canonical SMILES for ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid is CCOC(=O)c1cc(C)ccc1Nc1cnc(-c2cc(OC)ccc2F)c(C)c1.COc1ccc(F)c(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2C)c1.
What is the InChIKey of ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
The InChIKey is GSNLXURPMLQEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3.C21H19FN2O3/c1-5-29-23(27)19-10-14(2)6-9-21(19)26-16-11-15(3)22(25-13-16)18-12-17(28-4)7-8-20(18)24;1-12-4-7-19(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/h6-13,26H,5H2,1-4H3;4-11,24H,1-3H3,(H,25,26).
What are the key properties of ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid has a molecular weight of 760.84 g/mol, XLogP of 10.39, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 68736259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).