4-fluoro-2-[1-[6-isocyano-1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-3-methyl-2-oxopentan-3-yl]-1H-pyrazol-5-one;4-fluoro-2-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-1H-pyrazol-5-one;1-[1-(4-fluoro-2-oxidopyrazol-2-ium-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylpentan-2-one

C136H117F32N29O12 — CID 159329079

IUPAC4-fluoro-2-[1-[6-isocyano-1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-3-methyl-2-oxopentan-3-yl]-1H-pyrazol-5-one;4-fluoro-2-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-1H-pyrazol-5-one;1-[1-(4-fluoro-2-oxidopyrazol-2-ium-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylpentan-2-one
SMILESCc1ccc(CC(=O)C2(n3cc(F)cn3)CCCC2)cc1C(F)(F)F.[C-]#[N+]c1c(C(F)(F)F)cc(CC(=O)C(C)(CC)n2cc(F)c(=O)[nH]2)c[n+]1[O-].[C-]#[N+]c1ccc(CC(=O)C2(n3cc(F)cn3)CCCC2)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C(C)(CC)n2cc(F)cn2)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C2(n3cc(F)c(=O)[nH]3)CCC2)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C2(n3cc(F)c[n+]3[O-])CCCCC2)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C2(n3cc(F)cn3)CCC2)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C2(n3cc(F)cn3)CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C18H16F4N4O2.C18H16F4N4O.C18H15F4N3O.C18H18F4N2O.C16H14F4N4O3.C16H12F4N4O2.C16H12F4N4O.C16H14F4N4O/c1-23-16-14(18(20,21)22)7-12(9-24-16)8-15(27)17(5-3-2-4-6-17)25-10-13(19)11-26(25)28;1-23-16-14(18(20,21)22)7-12(9-24-16)8-15(27)17(5-3-2-4-6-17)26-11-13(19)10-25-26;1-23-15-5-4-12(8-14(15)18(20,21)22)9-16(26)17(6-2-3-7-17)25-11-13(19)10-24-25;1-12-4-5-13(8-15(12)18(20,21)22)9-16(25)17(6-2-3-7-17)24-11-14(19)10-23-24;1-4-15(2,24-8-11(17)14(26)22-24)12(25)6-9-5-10(16(18,19)20)13(21-3)23(27)7-9;1-21-13-10(16(18,19)20)5-9(7-22-13)6-12(25)15(3-2-4-15)24-8-11(17)14(26)23-24;1-21-14-12(16(18,19)20)5-10(7-22-14)6-13(25)15(3-2-4-15)24-9-11(17)8-23-24;1-4-15(2,24-9-11(17)8-23-24)13(25)6-10-5-12(16(18,19)20)14(21-3)22-7-10/h7,9-11H,2-6,8H2;7,9-11H,2-6,8H2;4-5,8,10-11H,2-3,6-7,9H2;4-5,8,10-11H,2-3,6-7,9H2,1H3;5,7-8H,4,6H2,1-2H3,(H,22,26);5,7-8H,2-4,6H2,(H,23,26);5,7-9H,2-4,6H2;5,7-9H,4,6H2,1-2H3
InChIKeyLESYHSQCJQIQOD-UHFFFAOYSA-N
MW2957.56 g/mol
LogP30.29
Rot. Bonds34

About 4-fluoro-2-[1-[6-isocyano-1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-3-methyl-2-oxopentan-3-yl]-1H-pyrazol-5-one;4-fluoro-2-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-1H-pyrazol-5-one;1-[1-(4-fluoro-2-oxidopyrazol-2-ium-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylpentan-2-one

4-fluoro-2-[1-[6-isocyano-1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-3-methyl-2-oxopentan-3-yl]-1H-pyrazol-5-one;4-fluoro-2-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-1H-pyrazol-5-one;1-[1-(4-fluoro-2-oxidopyrazol-2-ium-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylpentan-2-one (PubChem CID 159329079) has the molecular formula C136H117F32N29O12 and a molecular weight of 2957.56 g/mol. Its IUPAC name is 4-fluoro-2-[1-[6-isocyano-1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-3-methyl-2-oxopentan-3-yl]-1H-pyrazol-5-one;4-fluoro-2-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-1H-pyrazol-5-one;1-[1-(4-fluoro-2-oxidopyrazol-2-ium-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylpentan-2-one.

Molecular Properties

Compound Name4-fluoro-2-[1-[6-isocyano-1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-3-methyl-2-oxopentan-3-yl]-1H-pyrazol-5-one;4-fluoro-2-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-1H-pyrazol-5-one;1-[1-(4-fluoro-2-oxidopyrazol-2-ium-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylpentan-2-one
PubChem CID159329079
Molecular FormulaC136H117F32N29O12
Molecular Weight2957.56 g/mol
Exact Mass2955.89
IUPAC Name4-fluoro-2-[1-[6-isocyano-1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-3-methyl-2-oxopentan-3-yl]-1H-pyrazol-5-one;4-fluoro-2-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-1H-pyrazol-5-one;1-[1-(4-fluoro-2-oxidopyrazol-2-ium-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylpentan-2-one
SMILESCc1ccc(CC(=O)C2(n3cc(F)cn3)CCCC2)cc1C(F)(F)F.[C-]#[N+]c1c(C(F)(F)F)cc(CC(=O)C(C)(CC)n2cc(F)c(=O)[nH]2)c[n+]1[O-].[C-]#[N+]c1ccc(CC(=O)C2(n3cc(F)cn3)CCCC2)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C(C)(CC)n2cc(F)cn2)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C2(n3cc(F)c(=O)[nH]3)CCC2)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C2(n3cc(F)c[n+]3[O-])CCCCC2)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C2(n3cc(F)cn3)CCC2)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C2(n3cc(F)cn3)CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C18H16F4N4O2.C18H16F4N4O.C18H15F4N3O.C18H18F4N2O.C16H14F4N4O3.C16H12F4N4O2.C16H12F4N4O.C16H14F4N4O/c1-23-16-14(18(20,21)22)7-12(9-24-16)8-15(27)17(5-3-2-4-6-17)25-10-13(19)11-26(25)28;1-23-16-14(18(20,21)22)7-12(9-24-16)8-15(27)17(5-3-2-4-6-17)26-11-13(19)10-25-26;1-23-15-5-4-12(8-14(15)18(20,21)22)9-16(26)17(6-2-3-7-17)25-11-13(19)10-24-25;1-12-4-5-13(8-15(12)18(20,21)22)9-16(25)17(6-2-3-7-17)24-11-14(19)10-23-24;1-4-15(2,24-8-11(17)14(26)22-24)12(25)6-9-5-10(16(18,19)20)13(21-3)23(27)7-9;1-21-13-10(16(18,19)20)5-9(7-22-13)6-12(25)15(3-2-4-15)24-8-11(17)14(26)23-24;1-21-14-12(16(18,19)20)5-10(7-22-14)6-13(25)15(3-2-4-15)24-9-11(17)8-23-24;1-4-15(2,24-9-11(17)8-23-24)13(25)6-10-5-12(16(18,19)20)14(21-3)22-7-10/h7,9-11H,2-6,8H2;7,9-11H,2-6,8H2;4-5,8,10-11H,2-3,6-7,9H2;4-5,8,10-11H,2-3,6-7,9H2,1H3;5,7-8H,4,6H2,1-2H3,(H,22,26);5,7-8H,2-4,6H2,(H,23,26);5,7-9H,2-4,6H2;5,7-9H,4,6H2,1-2H3
InChIKeyLESYHSQCJQIQOD-UHFFFAOYSA-N
XLogP30.29
TPSA455.02 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds34
Heavy Atoms209
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002957.56
LogP ≤ 530.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-fluoro-2-[1-[6-isocyano-1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-3-methyl-2-oxopentan-3-yl]-1H-pyrazol-5-one;4-fluoro-2-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-1H-pyrazol-5-one;1-[1-(4-fluoro-2-oxidopyrazol-2-ium-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylpentan-2-one with MolForge

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Launch Full Analysis

Related Compounds

bis(3-(3-fluoro-4-methylpyrazol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrrol-1-yl)butan-2-one);1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]-N-methylpyrrole-3-carboxamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone;1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-3-(4-methylpyrazol-1-yl)butan-2-one;2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone
CID 158654461
2-[1-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]cyclobutyl]-4-fluoro-1H-pyrazol-5-one;2-[4-ethyl-3-(trifluoromethyl)phenyl]-1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]ethanone;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-2-oxidopyrazol-2-ium-3-yl] hydrogen sulfate;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]pyrazol-3-yl] hydrogen sulfate;1-[1-(4-fluoro-3-methoxy-2-oxidopyrazol-2-ium-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoro-3-methoxypyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;bis(sulfur trioxide)
CID 158667164
N-[4-[2-amino-5-(1-cyclohexylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-6-cyano-1-cyclobutyl-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide;N-[4-[2-amino-5-(1-cyclohexylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-6-cyano-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide;N-[4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-6-cyano-1-cyclobutyl-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide;N-[4-[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-3-fluorophenyl]-6-cyano-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide;N-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2,5-difluorophenyl]-6-cyano-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 163984900

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[1-[6-isocyano-1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-3-methyl-2-oxopentan-3-yl]-1H-pyrazol-5-one;4-fluoro-2-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-1H-pyrazol-5-one;1-[1-(4-fluoro-2-oxidopyrazol-2-ium-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylpentan-2-one?
The IUPAC name of 4-fluoro-2-[1-[6-isocyano-1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-3-methyl-2-oxopentan-3-yl]-1H-pyrazol-5-one;4-fluoro-2-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-1H-pyrazol-5-one;1-[1-(4-fluoro-2-oxidopyrazol-2-ium-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylpentan-2-one (CID 159329079) is 4-fluoro-2-[1-[6-isocyano-1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-3-methyl-2-oxopentan-3-yl]-1H-pyrazol-5-one;4-fluoro-2-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-1H-pyrazol-5-one;1-[1-(4-fluoro-2-oxidopyrazol-2-ium-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylpentan-2-one.
What is the SMILES notation for 4-fluoro-2-[1-[6-isocyano-1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-3-methyl-2-oxopentan-3-yl]-1H-pyrazol-5-one;4-fluoro-2-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-1H-pyrazol-5-one;1-[1-(4-fluoro-2-oxidopyrazol-2-ium-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylpentan-2-one?
The canonical SMILES for 4-fluoro-2-[1-[6-isocyano-1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-3-methyl-2-oxopentan-3-yl]-1H-pyrazol-5-one;4-fluoro-2-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-1H-pyrazol-5-one;1-[1-(4-fluoro-2-oxidopyrazol-2-ium-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylpentan-2-one is Cc1ccc(CC(=O)C2(n3cc(F)cn3)CCCC2)cc1C(F)(F)F.[C-]#[N+]c1c(C(F)(F)F)cc(CC(=O)C(C)(CC)n2cc(F)c(=O)[nH]2)c[n+]1[O-].[C-]#[N+]c1ccc(CC(=O)C2(n3cc(F)cn3)CCCC2)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C(C)(CC)n2cc(F)cn2)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C2(n3cc(F)c(=O)[nH]3)CCC2)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C2(n3cc(F)c[n+]3[O-])CCCCC2)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C2(n3cc(F)cn3)CCC2)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C2(n3cc(F)cn3)CCCCC2)cc1C(F)(F)F.
What is the InChIKey of 4-fluoro-2-[1-[6-isocyano-1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-3-methyl-2-oxopentan-3-yl]-1H-pyrazol-5-one;4-fluoro-2-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-1H-pyrazol-5-one;1-[1-(4-fluoro-2-oxidopyrazol-2-ium-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylpentan-2-one?
The InChIKey is LESYHSQCJQIQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N4O2.C18H16F4N4O.C18H15F4N3O.C18H18F4N2O.C16H14F4N4O3.C16H12F4N4O2.C16H12F4N4O.C16H14F4N4O/c1-23-16-14(18(20,21)22)7-12(9-24-16)8-15(27)17(5-3-2-4-6-17)25-10-13(19)11-26(25)28;1-23-16-14(18(20,21)22)7-12(9-24-16)8-15(27)17(5-3-2-4-6-17)26-11-13(19)10-25-26;1-23-15-5-4-12(8-14(15)18(20,21)22)9-16(26)17(6-2-3-7-17)25-11-13(19)10-24-25;1-12-4-5-13(8-15(12)18(20,21)22)9-16(25)17(6-2-3-7-17)24-11-14(19)10-23-24;1-4-15(2,24-8-11(17)14(26)22-24)12(25)6-9-5-10(16(18,19)20)13(21-3)23(27)7-9;1-21-13-10(16(18,19)20)5-9(7-22-13)6-12(25)15(3-2-4-15)24-8-11(17)14(26)23-24;1-21-14-12(16(18,19)20)5-10(7-22-14)6-13(25)15(3-2-4-15)24-9-11(17)8-23-24;1-4-15(2,24-9-11(17)8-23-24)13(25)6-10-5-12(16(18,19)20)14(21-3)22-7-10/h7,9-11H,2-6,8H2;7,9-11H,2-6,8H2;4-5,8,10-11H,2-3,6-7,9H2;4-5,8,10-11H,2-3,6-7,9H2,1H3;5,7-8H,4,6H2,1-2H3,(H,22,26);5,7-8H,2-4,6H2,(H,23,26);5,7-9H,2-4,6H2;5,7-9H,4,6H2,1-2H3.
What are the key properties of 4-fluoro-2-[1-[6-isocyano-1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-3-methyl-2-oxopentan-3-yl]-1H-pyrazol-5-one;4-fluoro-2-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-1H-pyrazol-5-one;1-[1-(4-fluoro-2-oxidopyrazol-2-ium-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylpentan-2-one?
4-fluoro-2-[1-[6-isocyano-1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-3-methyl-2-oxopentan-3-yl]-1H-pyrazol-5-one;4-fluoro-2-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-1H-pyrazol-5-one;1-[1-(4-fluoro-2-oxidopyrazol-2-ium-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylpentan-2-one has a molecular weight of 2957.56 g/mol, XLogP of 30.29, 34 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[1-[6-isocyano-1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-3-methyl-2-oxopentan-3-yl]-1H-pyrazol-5-one;4-fluoro-2-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-1H-pyrazol-5-one;1-[1-(4-fluoro-2-oxidopyrazol-2-ium-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylpentan-2-one is sourced from PubChem (CID 159329079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).