ethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate

C45H36F8N4O6 — CID 157238997

IUPACethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N(C(=O)OC(C)(C)C)c2c(F)cccc2F)nc1-c1ccc(F)cc1F.CCOC(=O)c1ccc(Nc2c(F)cccc2F)nc1-c1ccc(F)cc1F
InChIInChI=1S/C25H22F4N2O4.C20H14F4N2O2/c1-5-34-23(32)16-11-12-20(30-21(16)15-10-9-14(26)13-19(15)29)31(24(33)35-25(2,3)4)22-17(27)7-6-8-18(22)28;1-2-28-20(27)13-8-9-17(26-19-14(22)4-3-5-15(19)23)25-18(13)12-7-6-11(21)10-16(12)24/h6-13H,5H2,1-4H3;3-10H,2H2,1H3,(H,25,26)
InChIKeyAUZFJAMNPFSKNJ-UHFFFAOYSA-N
MW880.79 g/mol
LogP11.78
Rot. Bonds10

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

ethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate (PubChem CID 157238997) has the molecular formula C45H36F8N4O6 and a molecular weight of 880.79 g/mol. Its IUPAC name is ethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate
PubChem CID157238997
Molecular FormulaC45H36F8N4O6
Molecular Weight880.79 g/mol
Exact Mass880.25
IUPAC Nameethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N(C(=O)OC(C)(C)C)c2c(F)cccc2F)nc1-c1ccc(F)cc1F.CCOC(=O)c1ccc(Nc2c(F)cccc2F)nc1-c1ccc(F)cc1F
InChIInChI=1S/C25H22F4N2O4.C20H14F4N2O2/c1-5-34-23(32)16-11-12-20(30-21(16)15-10-9-14(26)13-19(15)29)31(24(33)35-25(2,3)4)22-17(27)7-6-8-18(22)28;1-2-28-20(27)13-8-9-17(26-19-14(22)4-3-5-15(19)23)25-18(13)12-7-6-11(21)10-16(12)24/h6-13H,5H2,1-4H3;3-10H,2H2,1H3,(H,25,26)
InChIKeyAUZFJAMNPFSKNJ-UHFFFAOYSA-N
XLogP11.78
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.79
LogP ≤ 511.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate with MolForge

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Related Compounds

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Ethyl 4-(4-fluorophenyl)-6-phenyl-2-piperidin-1-ylpyridine-3-carboxylate
CID 25110891
Ethyl 2-anilino-4-(4-fluorophenyl)-6-phenylpyridine-3-carboxylate
CID 25110893
Ethyl 4-(4-fluorophenyl)-6-[2-(4-fluorophenyl)ethylamino]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 139205472
6-(2,6-Difluoro-phenylamino)-2-(4-fluoro-phenyl)-nicotinic acid methyl ester
CID 9820147
Ethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate
CID 9977681
8-(4-Fluoroanilino)-6-phenyl-3,4-dihydropyrano[3,4-c]pyridin-1-one
CID 11473092
ethyl 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-8H-1,8-naphthyridine-3-carboxylate
CID 14850556
Ethyl 6-(tert-butoxycarbonyl(2,6-difluorophenyl)amino)-2-(2,4-difluorophenyl)nicotinate
CID 21062880
methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate
CID 21062882
methyl 6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carboxylate
CID 21062885
(7-Anilino-2-methyl-5-oxo-8-phenyl-1,8-naphthyridin-3-yl)methyl 2,2,2-trifluoroacetate
CID 23401418

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate (CID 157238997) is ethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate is CCOC(=O)c1ccc(N(C(=O)OC(C)(C)C)c2c(F)cccc2F)nc1-c1ccc(F)cc1F.CCOC(=O)c1ccc(Nc2c(F)cccc2F)nc1-c1ccc(F)cc1F.
What is the InChIKey of ethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate?
The InChIKey is AUZFJAMNPFSKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N2O4.C20H14F4N2O2/c1-5-34-23(32)16-11-12-20(30-21(16)15-10-9-14(26)13-19(15)29)31(24(33)35-25(2,3)4)22-17(27)7-6-8-18(22)28;1-2-28-20(27)13-8-9-17(26-19-14(22)4-3-5-15(19)23)25-18(13)12-7-6-11(21)10-16(12)24/h6-13H,5H2,1-4H3;3-10H,2H2,1H3,(H,25,26).
What are the key properties of ethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate?
ethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate has a molecular weight of 880.79 g/mol, XLogP of 11.78, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate is sourced from PubChem (CID 157238997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).