3-cyclopropyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;3-ethyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;N-[[2-fluoro-4-[7-(5-fluoro-6-isocyano-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-(trifluoromethyl)thiophene-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide

C₁₈₆H₁₅₄F₁₄N₃₄O₁₅S₁₀ — CID 160531810

About 3-cyclopropyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;3-ethyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;N-[[2-fluoro-4-[7-(5-fluoro-6-isocyano-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-(trifluoromethyl)thiophene-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide

3-cyclopropyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;3-ethyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;N-[[2-fluoro-4-[7-(5-fluoro-6-isocyano-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-(trifluoromethyl)thiophene-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide (PubChem CID 160531810) has the molecular formula C₁₈₆H₁₅₄F₁₄N₃₄O₁₅S₁₀ and a molecular weight of 3692.14 g/mol. Its IUPAC name is 3-cyclopropyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;3-ethyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;N-[[2-fluoro-4-[7-(5-fluoro-6-isocyano-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-(trifluoromethyl)thiophene-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-cyclopropyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;3-ethyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;N-[[2-fluoro-4-[7-(5-fluoro-6-isocyano-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-(trifluoromethyl)thiophene-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide
• PubChem CID: 160531810
• Molecular Formula: C₁₈₆H₁₅₄F₁₄N₃₄O₁₅S₁₀
• Molecular Weight: 3692.14 g/mol
• Exact Mass: 3688.93
• IUPAC Name: 3-cyclopropyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;3-ethyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;N-[[2-fluoro-4-[7-(5-fluoro-6-isocyano-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-(trifluoromethyl)thiophene-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide
• SMILES: [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)c4cn(C)cc4C(F)(F)F)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)c4sccc4C(F)(F)F)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)c4sccc4C4CC4)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)c4sccc4CC)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C3(CCOC3)N(c3ccc(CNC(=O)c4ccccn4)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(CNC(=O)c4ccccn4)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(CNC(=O)c4ccccn4)c(F)c3)C2=S)cc1F
• InChI: InChI=1S/C28H25FN4O2S2.C27H23F4N5O2S.C27H22FN5O3S.C27H25FN4O2S2.C26H20F4N4O2S2.C26H21FN6O2S.C25H18F2N6O2S/c1-16-13-19(9-10-23(16)30-4)32-26(35)28(2,3)33(27(32)36)20-8-7-18(22(29)14-20)15-31-25(34)24-21(11-12-37-24)17-5-6-17;1-15-10-17(8-9-22(15)32-4)35-24(38)26(2,3)36(25(35)39)18-7-6-16(21(28)11-18)12-33-23(37)19-13-34(5)14-20(19)27(29,30)31;1-17-13-19(8-9-22(17)29-2)32-25(35)27(10-12-36-16-27)33(26(32)37)20-7-6-18(21(28)14-20)15-31-24(34)23-5-3-4-11-30-23;1-6-17-11-12-36-23(17)24(33)30-15-18-7-8-20(14-21(18)28)32-26(35)31(25(34)27(32,3)4)19-9-10-22(29-5)16(2)13-19;1-14-11-16(7-8-20(14)31-4)33-23(36)25(2,3)34(24(33)37)17-6-5-15(19(27)12-17)13-32-22(35)21-18(9-10-38-21)26(28,29)30;1-16-12-19(15-30-22(16)28-2)32-24(35)26(9-5-10-26)33(25(32)36)18-8-7-17(20(27)13-18)14-31-23(34)21-6-3-4-11-29-21;1-28-21-19(27)12-17(14-30-21)32-23(35)25(8-4-9-25)33(24(32)36)16-7-6-15(18(26)11-16)13-31-22(34)20-5-2-3-10-29-20/h7-14,17H,5-6,15H2,1-3H3,(H,31,34);6-11,13-14H,12H2,1-3,5H3,(H,33,37);3-9,11,13-14H,10,12,15-16H2,1H3,(H,31,34);7-14H,6,15H2,1-4H3,(H,30,33);5-12H,13H2,1-3H3,(H,32,35);3-4,6-8,11-13,15H,5,9-10,14H2,1H3,(H,31,34);2-3,5-7,10-12,14H,4,8-9,13H2,(H,31,34)
• InChIKey: QVQKLLIQUGYYNX-UHFFFAOYSA-N
• XLogP: 38.20
• TPSA: 477.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 37
• Heavy Atoms: 259
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3692.14
LogP ≤ 5	38.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;3-ethyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;N-[[2-fluoro-4-[7-(5-fluoro-6-isocyano-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-(trifluoromethyl)thiophene-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide?

The IUPAC name of 3-cyclopropyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;3-ethyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;N-[[2-fluoro-4-[7-(5-fluoro-6-isocyano-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-(trifluoromethyl)thiophene-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide (CID 160531810) is 3-cyclopropyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;3-ethyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;N-[[2-fluoro-4-[7-(5-fluoro-6-isocyano-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-(trifluoromethyl)thiophene-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide.

What is the SMILES notation for 3-cyclopropyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;3-ethyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;N-[[2-fluoro-4-[7-(5-fluoro-6-isocyano-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-(trifluoromethyl)thiophene-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide?

The canonical SMILES for 3-cyclopropyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;3-ethyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;N-[[2-fluoro-4-[7-(5-fluoro-6-isocyano-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-(trifluoromethyl)thiophene-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)c4cn(C)cc4C(F)(F)F)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)c4sccc4C(F)(F)F)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)c4sccc4C4CC4)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)c4sccc4CC)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C3(CCOC3)N(c3ccc(CNC(=O)c4ccccn4)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(CNC(=O)c4ccccn4)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(CNC(=O)c4ccccn4)c(F)c3)C2=S)cc1F.

What is the InChIKey of 3-cyclopropyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;3-ethyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;N-[[2-fluoro-4-[7-(5-fluoro-6-isocyano-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-(trifluoromethyl)thiophene-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide?

The InChIKey is QVQKLLIQUGYYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O2S2.C27H23F4N5O2S.C27H22FN5O3S.C27H25FN4O2S2.C26H20F4N4O2S2.C26H21FN6O2S.C25H18F2N6O2S/c1-16-13-19(9-10-23(16)30-4)32-26(35)28(2,3)33(27(32)36)20-8-7-18(22(29)14-20)15-31-25(34)24-21(11-12-37-24)17-5-6-17;1-15-10-17(8-9-22(15)32-4)35-24(38)26(2,3)36(25(35)39)18-7-6-16(21(28)11-18)12-33-23(37)19-13-34(5)14-20(19)27(29,30)31;1-17-13-19(8-9-22(17)29-2)32-25(35)27(10-12-36-16-27)33(26(32)37)20-7-6-18(21(28)14-20)15-31-24(34)23-5-3-4-11-30-23;1-6-17-11-12-36-23(17)24(33)30-15-18-7-8-20(14-21(18)28)32-26(35)31(25(34)27(32,3)4)19-9-10-22(29-5)16(2)13-19;1-14-11-16(7-8-20(14)31-4)33-23(36)25(2,3)34(24(33)37)17-6-5-15(19(27)12-17)13-32-22(35)21-18(9-10-38-21)26(28,29)30;1-16-12-19(15-30-22(16)28-2)32-24(35)26(9-5-10-26)33(25(32)36)18-8-7-17(20(27)13-18)14-31-23(34)21-6-3-4-11-29-21;1-28-21-19(27)12-17(14-30-21)32-23(35)25(8-4-9-25)33(24(32)36)16-7-6-15(18(26)11-16)13-31-22(34)20-5-2-3-10-29-20/h7-14,17H,5-6,15H2,1-3H3,(H,31,34);6-11,13-14H,12H2,1-3,5H3,(H,33,37);3-9,11,13-14H,10,12,15-16H2,1H3,(H,31,34);7-14H,6,15H2,1-4H3,(H,30,33);5-12H,13H2,1-3H3,(H,32,35);3-4,6-8,11-13,15H,5,9-10,14H2,1H3,(H,31,34);2-3,5-7,10-12,14H,4,8-9,13H2,(H,31,34).

What are the key properties of 3-cyclopropyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;3-ethyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;N-[[2-fluoro-4-[7-(5-fluoro-6-isocyano-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-(trifluoromethyl)thiophene-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide?

3-cyclopropyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;3-ethyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;N-[[2-fluoro-4-[7-(5-fluoro-6-isocyano-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-(trifluoromethyl)thiophene-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide has a molecular weight of 3692.14 g/mol, XLogP of 38.20, 37 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;3-ethyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;N-[[2-fluoro-4-[7-(5-fluoro-6-isocyano-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-(trifluoromethyl)thiophene-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 160531810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160531810 — identifiers, structure, computed properties (public domain)

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