ethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate

C21H18F2N2O2 — CID 25188385

IUPACethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)ccc1Nc1ccc(-c2c(F)cccc2F)nc1
InChIInChI=1S/C21H18F2N2O2/c1-3-27-21(26)15-11-13(2)7-9-18(15)25-14-8-10-19(24-12-14)20-16(22)5-4-6-17(20)23/h4-12,25H,3H2,1-2H3
InChIKeyLABQNBJXAARJSQ-UHFFFAOYSA-N
MW368.38 g/mol
LogP5.26
Rot. Bonds5

About ethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate

ethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate (PubChem CID 25188385) has the molecular formula C21H18F2N2O2 and a molecular weight of 368.38 g/mol. Its IUPAC name is ethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate
PubChem CID25188385
Molecular FormulaC21H18F2N2O2
Molecular Weight368.38 g/mol
Exact Mass368.13
IUPAC Nameethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)ccc1Nc1ccc(-c2c(F)cccc2F)nc1
InChIInChI=1S/C21H18F2N2O2/c1-3-27-21(26)15-11-13(2)7-9-18(15)25-14-8-10-19(24-12-14)20-16(22)5-4-6-17(20)23/h4-12,25H,3H2,1-2H3
InChIKeyLABQNBJXAARJSQ-UHFFFAOYSA-N
XLogP5.26
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.38
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate?
The IUPAC name of ethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate (CID 25188385) is ethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate.
What is the SMILES notation for ethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate?
The canonical SMILES for ethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate is CCOC(=O)c1cc(C)ccc1Nc1ccc(-c2c(F)cccc2F)nc1.
What is the InChIKey of ethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate?
The InChIKey is LABQNBJXAARJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O2/c1-3-27-21(26)15-11-13(2)7-9-18(15)25-14-8-10-19(24-12-14)20-16(22)5-4-6-17(20)23/h4-12,25H,3H2,1-2H3.
What are the key properties of ethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate?
ethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate has a molecular weight of 368.38 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate is sourced from PubChem (CID 25188385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).