2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carbonyl chloride;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;hydrochloride

C44H46Cl2F2N10O4S2 — CID 159281072

About 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carbonyl chloride;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;hydrochloride

2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carbonyl chloride;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;hydrochloride (PubChem CID 159281072) has the molecular formula C44H46Cl2F2N10O4S2 and a molecular weight of 951.95 g/mol. Its IUPAC name is 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carbonyl chloride;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;hydrochloride.

Molecular Properties

• Compound Name: 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carbonyl chloride;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;hydrochloride
• PubChem CID: 159281072
• Molecular Formula: C44H46Cl2F2N10O4S2
• Molecular Weight: 951.95 g/mol
• Exact Mass: 950.25
• IUPAC Name: 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carbonyl chloride;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;hydrochloride
• SMILES: C.C.CNC(=O)c1ccc(NC2(C(=O)Cl)CCC2)cc1F.Cl.[C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(C(=O)NC)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ncc(N=C=S)cc1C
• InChI: InChI=1S/C21H18FN5O2S.C13H14ClFN2O2.C8H5N3S.2CH4.ClH/c1-12-9-14(11-25-17(12)23-2)26-19(29)21(7-4-8-21)27(20(26)30)13-5-6-15(16(22)10-13)18(28)24-3;1-16-11(18)9-4-3-8(7-10(9)15)17-13(12(14)19)5-2-6-13;1-6-3-7(11-5-12)4-10-8(6)9-2;;;/h5-6,9-11H,4,7-8H2,1,3H3,(H,24,28);3-4,7,17H,2,5-6H2,1H3,(H,16,18);3-4H,1H3;2*1H4;1H
• InChIKey: YCYOVIPKBUMTKH-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 157.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.95
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carbonyl chloride;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;hydrochloride?

The IUPAC name of 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carbonyl chloride;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;hydrochloride (CID 159281072) is 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carbonyl chloride;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;hydrochloride.

What is the SMILES notation for 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carbonyl chloride;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;hydrochloride?

The canonical SMILES for 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carbonyl chloride;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;hydrochloride is C.C.CNC(=O)c1ccc(NC2(C(=O)Cl)CCC2)cc1F.Cl.[C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(C(=O)NC)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ncc(N=C=S)cc1C.

What is the InChIKey of 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carbonyl chloride;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;hydrochloride?

The InChIKey is YCYOVIPKBUMTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2S.C13H14ClFN2O2.C8H5N3S.2CH4.ClH/c1-12-9-14(11-25-17(12)23-2)26-19(29)21(7-4-8-21)27(20(26)30)13-5-6-15(16(22)10-13)18(28)24-3;1-16-11(18)9-4-3-8(7-10(9)15)17-13(12(14)19)5-2-6-13;1-6-3-7(11-5-12)4-10-8(6)9-2;;;/h5-6,9-11H,4,7-8H2,1,3H3,(H,24,28);3-4,7,17H,2,5-6H2,1H3,(H,16,18);3-4H,1H3;2*1H4;1H.

What are the key properties of 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carbonyl chloride;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;hydrochloride?

2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carbonyl chloride;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;hydrochloride has a molecular weight of 951.95 g/mol, XLogP of 10.15, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carbonyl chloride;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;hydrochloride is sourced from PubChem (CID 159281072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).