ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2-fluoro-4-methylphenyl)pyridine-3-carboxylate

C26H25F3N2O4 — CID 59488738

IUPACethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2-fluoro-4-methylphenyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N(C(=O)OC(C)(C)C)c2c(F)cccc2F)nc1-c1ccc(C)cc1F
InChIInChI=1S/C26H25F3N2O4/c1-6-34-24(32)17-12-13-21(30-22(17)16-11-10-15(2)14-20(16)29)31(25(33)35-26(3,4)5)23-18(27)8-7-9-19(23)28/h7-14H,6H2,1-5H3
InChIKeyKNEXIWBUVGTGQX-UHFFFAOYSA-N
MW486.49 g/mol
LogP6.72
Rot. Bonds5

About ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2-fluoro-4-methylphenyl)pyridine-3-carboxylate

ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2-fluoro-4-methylphenyl)pyridine-3-carboxylate (PubChem CID 59488738) has the molecular formula C26H25F3N2O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2-fluoro-4-methylphenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2-fluoro-4-methylphenyl)pyridine-3-carboxylate
PubChem CID59488738
Molecular FormulaC26H25F3N2O4
Molecular Weight486.49 g/mol
Exact Mass486.18
IUPAC Nameethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2-fluoro-4-methylphenyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N(C(=O)OC(C)(C)C)c2c(F)cccc2F)nc1-c1ccc(C)cc1F
InChIInChI=1S/C26H25F3N2O4/c1-6-34-24(32)17-12-13-21(30-22(17)16-11-10-15(2)14-20(16)29)31(25(33)35-26(3,4)5)23-18(27)8-7-9-19(23)28/h7-14H,6H2,1-5H3
InChIKeyKNEXIWBUVGTGQX-UHFFFAOYSA-N
XLogP6.72
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2-fluoro-4-methylphenyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2-fluoro-4-methylphenyl)pyridine-3-carboxylate (CID 59488738) is ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2-fluoro-4-methylphenyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2-fluoro-4-methylphenyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2-fluoro-4-methylphenyl)pyridine-3-carboxylate is CCOC(=O)c1ccc(N(C(=O)OC(C)(C)C)c2c(F)cccc2F)nc1-c1ccc(C)cc1F.
What is the InChIKey of ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2-fluoro-4-methylphenyl)pyridine-3-carboxylate?
The InChIKey is KNEXIWBUVGTGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O4/c1-6-34-24(32)17-12-13-21(30-22(17)16-11-10-15(2)14-20(16)29)31(25(33)35-26(3,4)5)23-18(27)8-7-9-19(23)28/h7-14H,6H2,1-5H3.
What are the key properties of ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2-fluoro-4-methylphenyl)pyridine-3-carboxylate?
ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2-fluoro-4-methylphenyl)pyridine-3-carboxylate has a molecular weight of 486.49 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2-fluoro-4-methylphenyl)pyridine-3-carboxylate is sourced from PubChem (CID 59488738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).