3-bromo-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;2-bromo-2-methylpropanoic acid;4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;6-isocyano-5-(trifluoromethyl)pyridin-3-amine

C41H36Br2F11N11O4 — CID 159483322

IUPAC3-bromo-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;2-bromo-2-methylpropanoic acid;4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;6-isocyano-5-(trifluoromethyl)pyridin-3-amine
SMILESCC(C)(Br)C(=O)O.Fc1cn[nH]c1.[C-]#[N+]c1ncc(CC(=O)C(C)(C)Br)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C(C)(C)n2cc(F)cn2)cc1C(F)(F)F.[C-]#[N+]c1ncc(N)cc1C(F)(F)F
InChIInChI=1S/C15H12F4N4O.C12H10BrF3N2O.C7H4F3N3.C4H7BrO2.C3H3FN2/c1-14(2,23-8-10(16)7-22-23)12(24)5-9-4-11(15(17,18)19)13(20-3)21-6-9;1-11(2,13)9(19)5-7-4-8(12(14,15)16)10(17-3)18-6-7;1-12-6-5(7(8,9)10)2-4(11)3-13-6;1-4(2,5)3(6)7;4-3-1-5-6-2-3/h4,6-8H,5H2,1-2H3;4,6H,5H2,1-2H3;2-3H,11H2;1-2H3,(H,6,7);1-2H,(H,5,6)
InChIKeyLXGSWSMPWXVQIV-UHFFFAOYSA-N
MW1115.60 g/mol
LogP11.50
Rot. Bonds8

About 3-bromo-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;2-bromo-2-methylpropanoic acid;4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;6-isocyano-5-(trifluoromethyl)pyridin-3-amine

3-bromo-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;2-bromo-2-methylpropanoic acid;4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;6-isocyano-5-(trifluoromethyl)pyridin-3-amine (PubChem CID 159483322) has the molecular formula C41H36Br2F11N11O4 and a molecular weight of 1115.60 g/mol. Its IUPAC name is 3-bromo-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;2-bromo-2-methylpropanoic acid;4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;6-isocyano-5-(trifluoromethyl)pyridin-3-amine.

Molecular Properties

Compound Name3-bromo-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;2-bromo-2-methylpropanoic acid;4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;6-isocyano-5-(trifluoromethyl)pyridin-3-amine
PubChem CID159483322
Molecular FormulaC41H36Br2F11N11O4
Molecular Weight1115.60 g/mol
Exact Mass1113.11
IUPAC Name3-bromo-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;2-bromo-2-methylpropanoic acid;4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;6-isocyano-5-(trifluoromethyl)pyridin-3-amine
SMILESCC(C)(Br)C(=O)O.Fc1cn[nH]c1.[C-]#[N+]c1ncc(CC(=O)C(C)(C)Br)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C(C)(C)n2cc(F)cn2)cc1C(F)(F)F.[C-]#[N+]c1ncc(N)cc1C(F)(F)F
InChIInChI=1S/C15H12F4N4O.C12H10BrF3N2O.C7H4F3N3.C4H7BrO2.C3H3FN2/c1-14(2,23-8-10(16)7-22-23)12(24)5-9-4-11(15(17,18)19)13(20-3)21-6-9;1-11(2,13)9(19)5-7-4-8(12(14,15)16)10(17-3)18-6-7;1-12-6-5(7(8,9)10)2-4(11)3-13-6;1-4(2,5)3(6)7;4-3-1-5-6-2-3/h4,6-8H,5H2,1-2H3;4,6H,5H2,1-2H3;2-3H,11H2;1-2H3,(H,6,7);1-2H,(H,5,6)
InChIKeyLXGSWSMPWXVQIV-UHFFFAOYSA-N
XLogP11.50
TPSA195.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001115.60
LogP ≤ 511.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;2-bromo-2-methylpropanoic acid;4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;6-isocyano-5-(trifluoromethyl)pyridin-3-amine?
The IUPAC name of 3-bromo-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;2-bromo-2-methylpropanoic acid;4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;6-isocyano-5-(trifluoromethyl)pyridin-3-amine (CID 159483322) is 3-bromo-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;2-bromo-2-methylpropanoic acid;4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;6-isocyano-5-(trifluoromethyl)pyridin-3-amine.
What is the SMILES notation for 3-bromo-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;2-bromo-2-methylpropanoic acid;4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;6-isocyano-5-(trifluoromethyl)pyridin-3-amine?
The canonical SMILES for 3-bromo-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;2-bromo-2-methylpropanoic acid;4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;6-isocyano-5-(trifluoromethyl)pyridin-3-amine is CC(C)(Br)C(=O)O.Fc1cn[nH]c1.[C-]#[N+]c1ncc(CC(=O)C(C)(C)Br)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C(C)(C)n2cc(F)cn2)cc1C(F)(F)F.[C-]#[N+]c1ncc(N)cc1C(F)(F)F.
What is the InChIKey of 3-bromo-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;2-bromo-2-methylpropanoic acid;4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;6-isocyano-5-(trifluoromethyl)pyridin-3-amine?
The InChIKey is LXGSWSMPWXVQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N4O.C12H10BrF3N2O.C7H4F3N3.C4H7BrO2.C3H3FN2/c1-14(2,23-8-10(16)7-22-23)12(24)5-9-4-11(15(17,18)19)13(20-3)21-6-9;1-11(2,13)9(19)5-7-4-8(12(14,15)16)10(17-3)18-6-7;1-12-6-5(7(8,9)10)2-4(11)3-13-6;1-4(2,5)3(6)7;4-3-1-5-6-2-3/h4,6-8H,5H2,1-2H3;4,6H,5H2,1-2H3;2-3H,11H2;1-2H3,(H,6,7);1-2H,(H,5,6).
What are the key properties of 3-bromo-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;2-bromo-2-methylpropanoic acid;4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;6-isocyano-5-(trifluoromethyl)pyridin-3-amine?
3-bromo-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;2-bromo-2-methylpropanoic acid;4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;6-isocyano-5-(trifluoromethyl)pyridin-3-amine has a molecular weight of 1115.60 g/mol, XLogP of 11.50, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;2-bromo-2-methylpropanoic acid;4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;6-isocyano-5-(trifluoromethyl)pyridin-3-amine is sourced from PubChem (CID 159483322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).