N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-6-(trifluoromethyl)indol-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;1-methyl-6-(trifluoromethyl)indole;6-(trifluoromethyl)-1H-indole

C58H58F9N13O8 — CID 172983387

IUPACN'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-6-(trifluoromethyl)indol-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;1-methyl-6-(trifluoromethyl)indole;6-(trifluoromethyl)-1H-indole
SMILESCOc1nc(/C(N)=N/OCC(OC)OC)ccc1-n1cnc(C)c1.COc1nc(C2=NC(c3cn(C)c4cc(C(F)(F)F)ccc34)CON2)ccc1-n1cnc(C)c1.Cn1ccc2ccc(C(F)(F)F)cc21.FC(F)(F)c1ccc2cc[nH]c2c1.O=CO
InChIInChI=1S/C23H21F3N6O2.C15H21N5O4.C10H8F3N.C9H6F3N.CH2O2/c1-13-9-32(12-27-13)19-7-6-17(29-22(19)33-3)21-28-18(11-34-30-21)16-10-31(2)20-8-14(23(24,25)26)4-5-15(16)20;1-10-7-20(9-17-10)12-6-5-11(18-15(12)23-4)14(16)19-24-8-13(21-2)22-3;1-14-5-4-7-2-3-8(6-9(7)14)10(11,12)13;10-9(11,12)7-2-1-6-3-4-13-8(6)5-7;2-1-3/h4-10,12,18H,11H2,1-3H3,(H,28,30);5-7,9,13H,8H2,1-4H3,(H2,16,19);2-6H,1H3;1-5,13H;1H,(H,2,3)
InChIKeyVIKJAGZAXHLATE-UHFFFAOYSA-N
MW1236.17 g/mol
LogP11.04
Rot. Bonds12

About N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-6-(trifluoromethyl)indol-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;1-methyl-6-(trifluoromethyl)indole;6-(trifluoromethyl)-1H-indole

N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-6-(trifluoromethyl)indol-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;1-methyl-6-(trifluoromethyl)indole;6-(trifluoromethyl)-1H-indole (PubChem CID 172983387) has the molecular formula C58H58F9N13O8 and a molecular weight of 1236.17 g/mol. Its IUPAC name is N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-6-(trifluoromethyl)indol-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;1-methyl-6-(trifluoromethyl)indole;6-(trifluoromethyl)-1H-indole.

Molecular Properties

Compound NameN'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-6-(trifluoromethyl)indol-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;1-methyl-6-(trifluoromethyl)indole;6-(trifluoromethyl)-1H-indole
PubChem CID172983387
Molecular FormulaC58H58F9N13O8
Molecular Weight1236.17 g/mol
Exact Mass1235.44
IUPAC NameN'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-6-(trifluoromethyl)indol-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;1-methyl-6-(trifluoromethyl)indole;6-(trifluoromethyl)-1H-indole
SMILESCOc1nc(/C(N)=N/OCC(OC)OC)ccc1-n1cnc(C)c1.COc1nc(C2=NC(c3cn(C)c4cc(C(F)(F)F)ccc34)CON2)ccc1-n1cnc(C)c1.Cn1ccc2ccc(C(F)(F)F)cc21.FC(F)(F)c1ccc2cc[nH]c2c1.O=CO
InChIInChI=1S/C23H21F3N6O2.C15H21N5O4.C10H8F3N.C9H6F3N.CH2O2/c1-13-9-32(12-27-13)19-7-6-17(29-22(19)33-3)21-28-18(11-34-30-21)16-10-31(2)20-8-14(23(24,25)26)4-5-15(16)20;1-10-7-20(9-17-10)12-6-5-11(18-15(12)23-4)14(16)19-24-8-13(21-2)22-3;1-14-5-4-7-2-3-8(6-9(7)14)10(11,12)13;10-9(11,12)7-2-1-6-3-4-13-8(6)5-7;2-1-3/h4-10,12,18H,11H2,1-3H3,(H,28,30);5-7,9,13H,8H2,1-4H3,(H2,16,19);2-6H,1H3;1-5,13H;1H,(H,2,3)
InChIKeyVIKJAGZAXHLATE-UHFFFAOYSA-N
XLogP11.04
TPSA242.52 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001236.17
LogP ≤ 511.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-6-(trifluoromethyl)indol-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;1-methyl-6-(trifluoromethyl)indole;6-(trifluoromethyl)-1H-indole with MolForge

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Related Compounds

3-(5-bromo-6-methoxy-2-pyridinyl)-5-[6-fluoro-1-methyl-5-(trifluoromethyl)indol-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-[6-fluoro-1-methyl-5-(trifluoromethyl)indol-3-yl]-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole
CID 159622619
N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;1,5-dimethylpyrrolo[2,3-b]pyridine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-methyl-1H-pyrrolo[2,3-b]pyridine
CID 172949367
5-bromo-N'-(1,1-dimethoxypropan-2-yloxy)-6-methoxypyridine-2-carboximidamide;3-(5-bromo-6-methoxy-2-pyridinyl)-6-methyl-5-[1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;1,5-dimethylpyrrolo[2,3-b]pyridine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5-[1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-methyl-1H-imidazole;5-methyl-1H-pyrrolo[2,3-b]pyridine
CID 172954227
4,5-difluoro-1H-indole;4,5-difluoro-1-methylindole;5-(4,5-difluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol
CID 161796034
N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine;1-methylpyrrolo[2,3-b]pyridine
CID 172933205
5-bromo-N'-(1,1-dimethoxypropan-2-yloxy)-6-methoxypyridine-2-carboximidamide;3-(5-bromo-6-methoxy-2-pyridinyl)-5-(5,6-difluoro-1-methylindol-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine;5,6-difluoro-1H-indole;5,6-difluoro-1-methylindole;5-(5,6-difluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;iodomethane;5-methyl-1H-imidazole
CID 172947822
2-bromopropane;N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;4-fluoro-1H-indole;4-fluoro-1-propan-2-ylindole;5-(4-fluoro-1-propan-2-ylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid
CID 172947927
N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;6-fluoro-1-methylindole;5-(6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid
CID 172955486
5-chloro-6-fluoro-1-methylindole;5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;N'-(1,1-dimethoxypropan-2-yloxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid
CID 172957736
6-chloro-1-methylindole;5-(6-chloro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid
CID 172974538

Frequently Asked Questions

What is the IUPAC name of N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-6-(trifluoromethyl)indol-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;1-methyl-6-(trifluoromethyl)indole;6-(trifluoromethyl)-1H-indole?
The IUPAC name of N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-6-(trifluoromethyl)indol-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;1-methyl-6-(trifluoromethyl)indole;6-(trifluoromethyl)-1H-indole (CID 172983387) is N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-6-(trifluoromethyl)indol-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;1-methyl-6-(trifluoromethyl)indole;6-(trifluoromethyl)-1H-indole.
What is the SMILES notation for N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-6-(trifluoromethyl)indol-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;1-methyl-6-(trifluoromethyl)indole;6-(trifluoromethyl)-1H-indole?
The canonical SMILES for N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-6-(trifluoromethyl)indol-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;1-methyl-6-(trifluoromethyl)indole;6-(trifluoromethyl)-1H-indole is COc1nc(/C(N)=N/OCC(OC)OC)ccc1-n1cnc(C)c1.COc1nc(C2=NC(c3cn(C)c4cc(C(F)(F)F)ccc34)CON2)ccc1-n1cnc(C)c1.Cn1ccc2ccc(C(F)(F)F)cc21.FC(F)(F)c1ccc2cc[nH]c2c1.O=CO.
What is the InChIKey of N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-6-(trifluoromethyl)indol-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;1-methyl-6-(trifluoromethyl)indole;6-(trifluoromethyl)-1H-indole?
The InChIKey is VIKJAGZAXHLATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2.C15H21N5O4.C10H8F3N.C9H6F3N.CH2O2/c1-13-9-32(12-27-13)19-7-6-17(29-22(19)33-3)21-28-18(11-34-30-21)16-10-31(2)20-8-14(23(24,25)26)4-5-15(16)20;1-10-7-20(9-17-10)12-6-5-11(18-15(12)23-4)14(16)19-24-8-13(21-2)22-3;1-14-5-4-7-2-3-8(6-9(7)14)10(11,12)13;10-9(11,12)7-2-1-6-3-4-13-8(6)5-7;2-1-3/h4-10,12,18H,11H2,1-3H3,(H,28,30);5-7,9,13H,8H2,1-4H3,(H2,16,19);2-6H,1H3;1-5,13H;1H,(H,2,3).
What are the key properties of N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-6-(trifluoromethyl)indol-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;1-methyl-6-(trifluoromethyl)indole;6-(trifluoromethyl)-1H-indole?
N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-6-(trifluoromethyl)indol-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;1-methyl-6-(trifluoromethyl)indole;6-(trifluoromethyl)-1H-indole has a molecular weight of 1236.17 g/mol, XLogP of 11.04, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-6-(trifluoromethyl)indol-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;1-methyl-6-(trifluoromethyl)indole;6-(trifluoromethyl)-1H-indole is sourced from PubChem (CID 172983387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).