tert-butyl N-(2,6-difluorophenyl)carbamate;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

C56H49F10N5O8 — CID 159061368

IUPACtert-butyl N-(2,6-difluorophenyl)carbamate;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
SMILESCC(C)(C)OC(=O)Nc1c(F)cccc1F.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
InChIInChI=1S/C25H22F4N2O4.C20H14F4N2O2.C11H13F2NO2/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;1-11(2,3)16-10(15)14-9-7(12)5-4-6-8(9)13/h6-13H,5H2,1-4H3;3-10H,2H2,1H3,(H,25,26);4-6H,1-3H3,(H,14,15)
InChIKeyJYMWLFCQTVHEOS-UHFFFAOYSA-N
MW1110.01 g/mol
LogP15.09
Rot. Bonds11

About tert-butyl N-(2,6-difluorophenyl)carbamate;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

tert-butyl N-(2,6-difluorophenyl)carbamate;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 159061368) has the molecular formula C56H49F10N5O8 and a molecular weight of 1110.01 g/mol. Its IUPAC name is tert-butyl N-(2,6-difluorophenyl)carbamate;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 Nametert-butyl N-(2,6-difluorophenyl)carbamate;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 CID159061368
Molecular FormulaC56H49F10N5O8
Molecular Weight1110.01 g/mol
Exact Mass1109.34
IUPAC Nametert-butyl N-(2,6-difluorophenyl)carbamate;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
SMILESCC(C)(C)OC(=O)Nc1c(F)cccc1F.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
InChIInChI=1S/C25H22F4N2O4.C20H14F4N2O2.C11H13F2NO2/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;1-11(2,3)16-10(15)14-9-7(12)5-4-6-8(9)13/h6-13H,5H2,1-4H3;3-10H,2H2,1H3,(H,25,26);4-6H,1-3H3,(H,14,15)
InChIKeyJYMWLFCQTVHEOS-UHFFFAOYSA-N
XLogP15.09
TPSA158.28 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001110.01
LogP ≤ 515.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-(2,6-difluorophenyl)carbamate;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

Ethyl 2-anilino-4-(4-fluorophenyl)-6-phenylpyridine-3-carboxylate
CID 25110893
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
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
tert-butyl N-[[4-[[[2-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
CID 58002034
ethyl 6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate
CID 58223566
ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2-fluoro-4-methylphenyl)pyridine-3-carboxylate
CID 59488738
Dimethyl 2-[bis[6-(4-fluorophenyl)-2-pyridinyl]amino]benzene-1,3-dicarboxylate
CID 71110110
ethyl 2-(2,4-difluorophenyl)-6-[2-fluoro-6-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridine-3-carboxylate
CID 71276537

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,6-difluorophenyl)carbamate;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 tert-butyl N-(2,6-difluorophenyl)carbamate;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 159061368) is tert-butyl N-(2,6-difluorophenyl)carbamate;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 tert-butyl N-(2,6-difluorophenyl)carbamate;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 tert-butyl N-(2,6-difluorophenyl)carbamate;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 CC(C)(C)OC(=O)Nc1c(F)cccc1F.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 tert-butyl N-(2,6-difluorophenyl)carbamate;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 JYMWLFCQTVHEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N2O4.C20H14F4N2O2.C11H13F2NO2/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;1-11(2,3)16-10(15)14-9-7(12)5-4-6-8(9)13/h6-13H,5H2,1-4H3;3-10H,2H2,1H3,(H,25,26);4-6H,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-(2,6-difluorophenyl)carbamate;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?
tert-butyl N-(2,6-difluorophenyl)carbamate;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 1110.01 g/mol, XLogP of 15.09, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,6-difluorophenyl)carbamate;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 159061368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).