ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoate

C23H23FN2O3 — CID 25187851

IUPACethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)ccc1Nc1cnc(-c2cc(OC)ccc2F)cc1C
InChIInChI=1S/C23H23FN2O3/c1-5-29-23(27)18-10-14(2)6-9-20(18)26-22-13-25-21(11-15(22)3)17-12-16(28-4)7-8-19(17)24/h6-13,26H,5H2,1-4H3
InChIKeyZWWAKUKMDKTOEU-UHFFFAOYSA-N
MW394.45 g/mol
LogP5.43
Rot. Bonds6

About ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoate

ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoate (PubChem CID 25187851) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoate
PubChem CID25187851
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Nameethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)ccc1Nc1cnc(-c2cc(OC)ccc2F)cc1C
InChIInChI=1S/C23H23FN2O3/c1-5-29-23(27)18-10-14(2)6-9-20(18)26-22-13-25-21(11-15(22)3)17-12-16(28-4)7-8-19(17)24/h6-13,26H,5H2,1-4H3
InChIKeyZWWAKUKMDKTOEU-UHFFFAOYSA-N
XLogP5.43
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.45
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoate?
The IUPAC name of ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoate (CID 25187851) is ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoate.
What is the SMILES notation for ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoate?
The canonical SMILES for ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoate is CCOC(=O)c1cc(C)ccc1Nc1cnc(-c2cc(OC)ccc2F)cc1C.
What is the InChIKey of ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoate?
The InChIKey is ZWWAKUKMDKTOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-5-29-23(27)18-10-14(2)6-9-20(18)26-22-13-25-21(11-15(22)3)17-12-16(28-4)7-8-19(17)24/h6-13,26H,5H2,1-4H3.
What are the key properties of ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoate?
ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoate has a molecular weight of 394.45 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoate is sourced from PubChem (CID 25187851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).