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

C42H38F2N4O5 — CID 159575166

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

ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid (PubChem CID 159575166) has the molecular formula C42H38F2N4O5 and a molecular weight of 716.79 g/mol. Its IUPAC name is ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid.

Molecular Properties

• Compound Name: ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
• PubChem CID: 159575166
• Molecular Formula: C42H38F2N4O5
• Molecular Weight: 716.79 g/mol
• Exact Mass: 716.28
• IUPAC Name: ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
• SMILES: CCOC(=O)c1cc(C)ccc1Nc1cnc(-c2cc(OC)ccc2F)c(C)c1.Cc1ccc(Nc2ccc(-c3ccccc3F)nc2)c(C(=O)O)c1
• InChI: InChI=1S/C23H23FN2O3.C19H15FN2O2/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;1-12-6-8-18(15(10-12)19(23)24)22-13-7-9-17(21-11-13)14-4-2-3-5-16(14)20/h6-13,26H,5H2,1-4H3;2-11,22H,1H3,(H,23,24)
• InChIKey: MIHSMALKVRNEFK-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 122.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.79
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-fluorophenyl)-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-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid (CID 159575166) is ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(2-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid is CCOC(=O)c1cc(C)ccc1Nc1cnc(-c2cc(OC)ccc2F)c(C)c1.Cc1ccc(Nc2ccc(-c3ccccc3F)nc2)c(C(=O)O)c1.

What is the InChIKey of ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid?

The InChIKey is MIHSMALKVRNEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3.C19H15FN2O2/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;1-12-6-8-18(15(10-12)19(23)24)22-13-7-9-17(21-11-13)14-4-2-3-5-16(14)20/h6-13,26H,5H2,1-4H3;2-11,22H,1H3,(H,23,24).

What are the key properties of ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid?

ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid has a molecular weight of 716.79 g/mol, XLogP of 10.07, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 159575166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).