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

C43H34F6N4O6 — CID 158032072

IUPACmethyl 6-(2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N(C(=O)OC(C)(C)C)c2c(F)cccc2F)nc1-c1ccc(F)cc1.COC(=O)c1ccc(Nc2c(F)cccc2F)nc1-c1ccc(F)cc1
InChIInChI=1S/C24H21F3N2O4.C19H13F3N2O2/c1-24(2,3)33-23(31)29(21-17(26)6-5-7-18(21)27)19-13-12-16(22(30)32-4)20(28-19)14-8-10-15(25)11-9-14;1-26-19(25)13-9-10-16(24-18-14(21)3-2-4-15(18)22)23-17(13)11-5-7-12(20)8-6-11/h5-13H,1-4H3;2-10H,1H3,(H,23,24)
InChIKeyFHHLSRITLYHCCV-UHFFFAOYSA-N
MW816.75 g/mol
LogP10.72
Rot. Bonds8

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

methyl 6-(2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate (PubChem CID 158032072) has the molecular formula C43H34F6N4O6 and a molecular weight of 816.75 g/mol. Its IUPAC name is methyl 6-(2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate
PubChem CID158032072
Molecular FormulaC43H34F6N4O6
Molecular Weight816.75 g/mol
Exact Mass816.24
IUPAC Namemethyl 6-(2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N(C(=O)OC(C)(C)C)c2c(F)cccc2F)nc1-c1ccc(F)cc1.COC(=O)c1ccc(Nc2c(F)cccc2F)nc1-c1ccc(F)cc1
InChIInChI=1S/C24H21F3N2O4.C19H13F3N2O2/c1-24(2,3)33-23(31)29(21-17(26)6-5-7-18(21)27)19-13-12-16(22(30)32-4)20(28-19)14-8-10-15(25)11-9-14;1-26-19(25)13-9-10-16(24-18-14(21)3-2-4-15(18)22)23-17(13)11-5-7-12(20)8-6-11/h5-13H,1-4H3;2-10H,1H3,(H,23,24)
InChIKeyFHHLSRITLYHCCV-UHFFFAOYSA-N
XLogP10.72
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.75
LogP ≤ 510.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

Ethyl 2-[4-[3-ethoxycarbonyl-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]piperazin-1-yl]-4-(4-methylphenyl)-6-phenylpyridine-3-carboxylate
CID 25110784
Ethyl 2-anilino-4-(4-fluorophenyl)-6-phenylpyridine-3-carboxylate
CID 25110893
Methyl 2-(4-fluoroanilino)quinoline-3-carboxylate
CID 134912891
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
Methyl 2-(2,4-difluoroanilino)-6-ethyl-5-fluoropyridine-3-carboxylate
CID 13849312
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 methyl 6-(2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-(2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate (CID 158032072) is methyl 6-(2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate is COC(=O)c1ccc(N(C(=O)OC(C)(C)C)c2c(F)cccc2F)nc1-c1ccc(F)cc1.COC(=O)c1ccc(Nc2c(F)cccc2F)nc1-c1ccc(F)cc1.
What is the InChIKey of methyl 6-(2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate?
The InChIKey is FHHLSRITLYHCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O4.C19H13F3N2O2/c1-24(2,3)33-23(31)29(21-17(26)6-5-7-18(21)27)19-13-12-16(22(30)32-4)20(28-19)14-8-10-15(25)11-9-14;1-26-19(25)13-9-10-16(24-18-14(21)3-2-4-15(18)22)23-17(13)11-5-7-12(20)8-6-11/h5-13H,1-4H3;2-10H,1H3,(H,23,24).
What are the key properties of methyl 6-(2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate?
methyl 6-(2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate has a molecular weight of 816.75 g/mol, XLogP of 10.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate is sourced from PubChem (CID 158032072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).