tert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate

C73H64BCl3F10N6O15 — CID 161468917

IUPACtert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate
SMILESC.CC(C)(C)OC(=O)Nc1c(F)cccc1F.CCOC(=O)c1ccc(Cl)nc1-c1ccc(F)cc1F.CCOC(=O)c1cccnc1-c1ccc(F)cc1F.CCOC(=O)c1cccnc1Cl.COC(=O)c1ccc[n+]([O-])c1-c1ccc(F)cc1F.O=C(O)c1cccnc1Cl.OB(O)c1ccc(F)cc1F
InChIInChI=1S/C14H10ClF2NO2.C14H11F2NO2.C13H9F2NO3.C11H13F2NO2.C8H8ClNO2.C6H5BF2O2.C6H4ClNO2.CH4/c1-2-20-14(19)10-5-6-12(15)18-13(10)9-4-3-8(16)7-11(9)17;1-2-19-14(18)11-4-3-7-17-13(11)10-6-5-9(15)8-12(10)16;1-19-13(17)10-3-2-6-16(18)12(10)9-5-4-8(14)7-11(9)15;1-11(2,3)16-10(15)14-9-7(12)5-4-6-8(9)13;1-2-12-8(11)6-4-3-5-10-7(6)9;8-4-1-2-5(7(10)11)6(9)3-4;7-5-4(6(9)10)2-1-3-8-5;/h3-7H,2H2,1H3;3-8H,2H2,1H3;2-7H,1H3;4-6H,1-3H3,(H,14,15);3-5H,2H2,1H3;1-3,10-11H;1-3H,(H,9,10);1H4
InChIKeyWCURCIGZHLPOLE-UHFFFAOYSA-N
MW1572.49 g/mol
LogP16.05
Rot. Bonds13

About tert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate

tert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate (PubChem CID 161468917) has the molecular formula C73H64BCl3F10N6O15 and a molecular weight of 1572.49 g/mol. Its IUPAC name is tert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Nametert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate
PubChem CID161468917
Molecular FormulaC73H64BCl3F10N6O15
Molecular Weight1572.49 g/mol
Exact Mass1570.34
IUPAC Nametert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate
SMILESC.CC(C)(C)OC(=O)Nc1c(F)cccc1F.CCOC(=O)c1ccc(Cl)nc1-c1ccc(F)cc1F.CCOC(=O)c1cccnc1-c1ccc(F)cc1F.CCOC(=O)c1cccnc1Cl.COC(=O)c1ccc[n+]([O-])c1-c1ccc(F)cc1F.O=C(O)c1cccnc1Cl.OB(O)c1ccc(F)cc1F
InChIInChI=1S/C14H10ClF2NO2.C14H11F2NO2.C13H9F2NO3.C11H13F2NO2.C8H8ClNO2.C6H5BF2O2.C6H4ClNO2.CH4/c1-2-20-14(19)10-5-6-12(15)18-13(10)9-4-3-8(16)7-11(9)17;1-2-19-14(18)11-4-3-7-17-13(11)10-6-5-9(15)8-12(10)16;1-19-13(17)10-3-2-6-16(18)12(10)9-5-4-8(14)7-11(9)15;1-11(2,3)16-10(15)14-9-7(12)5-4-6-8(9)13;1-2-12-8(11)6-4-3-5-10-7(6)9;8-4-1-2-5(7(10)11)6(9)3-4;7-5-4(6(9)10)2-1-3-8-5;/h3-7H,2H2,1H3;3-8H,2H2,1H3;2-7H,1H3;4-6H,1-3H3,(H,14,15);3-5H,2H2,1H3;1-3,10-11H;1-3H,(H,9,10);1H4
InChIKeyWCURCIGZHLPOLE-UHFFFAOYSA-N
XLogP16.05
TPSA299.79 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001572.49
LogP ≤ 516.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate with MolForge

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Related Compounds

ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate
CID 21062877
ethyl 5-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate
CID 77174619
tert-butyl N-[2-fluoro-6-(2-methylpropanoyl)phenyl]carbamate
CID 11242993
methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate
CID 156773682
ethyl 5-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2H-triazole-4-carboxylate
CID 169400231
ethyl 2-(2-chlorophenyl)pyridine-3-carboxylate
CID 54268736
[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid
CID 142785528
methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 65142670
ethyl 4-(3-fluoro-2-pyridinyl)naphthalene-1-carboxylate
CID 174669699
tert-butyl N-(2-ethyl-6-fluorophenyl)carbamate
CID 153485690
2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;(3-amino-4-methoxycarbonylphenyl)boronic acid
CID 162108740
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate
CID 104695405

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate?
The IUPAC name of tert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate (CID 161468917) is tert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate.
What is the SMILES notation for tert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate?
The canonical SMILES for tert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate is C.CC(C)(C)OC(=O)Nc1c(F)cccc1F.CCOC(=O)c1ccc(Cl)nc1-c1ccc(F)cc1F.CCOC(=O)c1cccnc1-c1ccc(F)cc1F.CCOC(=O)c1cccnc1Cl.COC(=O)c1ccc[n+]([O-])c1-c1ccc(F)cc1F.O=C(O)c1cccnc1Cl.OB(O)c1ccc(F)cc1F.
What is the InChIKey of tert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate?
The InChIKey is WCURCIGZHLPOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2NO2.C14H11F2NO2.C13H9F2NO3.C11H13F2NO2.C8H8ClNO2.C6H5BF2O2.C6H4ClNO2.CH4/c1-2-20-14(19)10-5-6-12(15)18-13(10)9-4-3-8(16)7-11(9)17;1-2-19-14(18)11-4-3-7-17-13(11)10-6-5-9(15)8-12(10)16;1-19-13(17)10-3-2-6-16(18)12(10)9-5-4-8(14)7-11(9)15;1-11(2,3)16-10(15)14-9-7(12)5-4-6-8(9)13;1-2-12-8(11)6-4-3-5-10-7(6)9;8-4-1-2-5(7(10)11)6(9)3-4;7-5-4(6(9)10)2-1-3-8-5;/h3-7H,2H2,1H3;3-8H,2H2,1H3;2-7H,1H3;4-6H,1-3H3,(H,14,15);3-5H,2H2,1H3;1-3,10-11H;1-3H,(H,9,10);1H4.
What are the key properties of tert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate?
tert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate has a molecular weight of 1572.49 g/mol, XLogP of 16.05, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate is sourced from PubChem (CID 161468917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).