1-bromo-2-fluoro-4-nitrobenzene;tert-butyl 4-[[4-(4-amino-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[4-[7-(5-chloro-6-cyano-3-pyridinyl)-8-imino-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[2-fluoro-4-[(1-isocyanocyclobutyl)amino]phenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;3-chloro-5-[5-[3-fluoro-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;3-chloro-5-isothiocyanatopyridine-2-carbonitrile;cyclobutanone;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;4-(2-fluoro-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;methane;dihydrochloride

C262H318BBrCl6F10N42O36S4 — CID 164998034

About 1-bromo-2-fluoro-4-nitrobenzene;tert-butyl 4-[[4-(4-amino-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[4-[7-(5-chloro-6-cyano-3-pyridinyl)-8-imino-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[2-fluoro-4-[(1-isocyanocyclobutyl)amino]phenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;3-chloro-5-[5-[3-fluoro-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;3-chloro-5-isothiocyanatopyridine-2-carbonitrile;cyclobutanone;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;4-(2-fluoro-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;methane;dihydrochloride

1-bromo-2-fluoro-4-nitrobenzene;tert-butyl 4-[[4-(4-amino-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[4-[7-(5-chloro-6-cyano-3-pyridinyl)-8-imino-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[2-fluoro-4-[(1-isocyanocyclobutyl)amino]phenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;3-chloro-5-[5-[3-fluoro-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;3-chloro-5-isothiocyanatopyridine-2-carbonitrile;cyclobutanone;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;4-(2-fluoro-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;methane;dihydrochloride (PubChem CID 164998034) has the molecular formula C262H318BBrCl6F10N42O36S4 and a molecular weight of 5253.37 g/mol. Its IUPAC name is 1-bromo-2-fluoro-4-nitrobenzene;tert-butyl 4-[[4-(4-amino-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[4-[7-(5-chloro-6-cyano-3-pyridinyl)-8-imino-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[2-fluoro-4-[(1-isocyanocyclobutyl)amino]phenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;3-chloro-5-[5-[3-fluoro-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;3-chloro-5-isothiocyanatopyridine-2-carbonitrile;cyclobutanone;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;4-(2-fluoro-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;methane;dihydrochloride.

Molecular Properties

• Compound Name: 1-bromo-2-fluoro-4-nitrobenzene;tert-butyl 4-[[4-(4-amino-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[4-[7-(5-chloro-6-cyano-3-pyridinyl)-8-imino-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[2-fluoro-4-[(1-isocyanocyclobutyl)amino]phenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;3-chloro-5-[5-[3-fluoro-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;3-chloro-5-isothiocyanatopyridine-2-carbonitrile;cyclobutanone;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;4-(2-fluoro-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;methane;dihydrochloride
• PubChem CID: 164998034
• Molecular Formula: C262H318BBrCl6F10N42O36S4
• Molecular Weight: 5253.37 g/mol
• Exact Mass: 5246.05
• IUPAC Name: 1-bromo-2-fluoro-4-nitrobenzene;tert-butyl 4-[[4-(4-amino-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[4-[7-(5-chloro-6-cyano-3-pyridinyl)-8-imino-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[2-fluoro-4-[(1-isocyanocyclobutyl)amino]phenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;3-chloro-5-[5-[3-fluoro-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;3-chloro-5-isothiocyanatopyridine-2-carbonitrile;cyclobutanone;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;4-(2-fluoro-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;methane;dihydrochloride
• SMILES: C.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2ccc([N+](=O)[O-])cc2F)CC1.CC(C)(C)OC(=O)N1CCC(C=O)CC1.CC(C)(C)OC(=O)N1CCC(CN2CC=C(c3ccc(N)cc3F)CC2)CC1.CC(C)(C)OC(=O)N1CCC(CN2CC=C(c3ccc([N+](=O)[O-])cc3F)CC2)CC1.Cl.Cl.N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(C4CCN(CC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)CC6=O)C7=O)CC5)CC4)c(F)c3)C2=S)cc1Cl.N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(C4CCN(CC5CCNCC5)CC4)c(F)c3)C2=S)cc1Cl.N#Cc1ncc(N=C=S)cc1Cl.O=C1CCC(N2C(=O)c3ccc(F)cc3C2=O)C(=O)N1.O=C1CCC1.O=[N+]([O-])c1ccc(Br)c(F)c1.O=[N+]([O-])c1ccc(C2=CCNCC2)c(F)c1.[C-]#[N+]C1(Nc2ccc(C3CCN(CC4CCN(C(=O)OC(C)(C)C)CC4)CC3)c(F)c2)CCC1.[H]/N=C1/N(c2cnc(C#N)c(Cl)c2)C(=S)N(c2ccc(C3CCN(CC4CCN(C(=O)OC(C)(C)C)CC4)CC3)c(F)c2)C12CCC2
• InChI: InChI=1S/C43H41ClFN7O5S.C34H41ClFN7O2S.C29H32ClFN6OS.C27H39FN4O2.C22H30FN3O4.C22H32FN3O2.C16H28BNO4.C16H19FN2O4.C13H9FN2O4.C11H11FN2O2.C11H19NO3.C7H2ClN3S.C6H3BrFNO2.C4H6O.CH4.2ClH/c44-34-19-29(23-47-36(34)22-46)50-41(57)43(12-1-13-43)52(42(50)58)28-3-5-31(35(45)20-28)26-10-14-48(15-11-26)24-25-8-16-49(17-9-25)27-2-6-32-33(18-27)40(56)51(39(32)55)37-7-4-30(53)21-38(37)54;1-33(2,3)45-32(44)41-15-7-22(8-16-41)21-40-13-9-23(10-14-40)26-6-5-24(18-28(26)36)43-31(46)42(30(38)34(43)11-4-12-34)25-17-27(35)29(19-37)39-20-25;30-24-14-22(17-34-26(24)16-32)36-27(38)29(8-1-9-29)37(28(36)39)21-2-3-23(25(31)15-21)20-6-12-35(13-7-20)18-19-4-10-33-11-5-19;1-26(2,3)34-25(33)32-16-8-20(9-17-32)19-31-14-10-21(11-15-31)23-7-6-22(18-24(23)28)30-27(29-4)12-5-13-27;1-22(2,3)30-21(27)25-12-6-16(7-13-25)15-24-10-8-17(9-11-24)19-5-4-18(26(28)29)14-20(19)23;1-22(2,3)28-21(27)26-12-6-16(7-13-26)15-25-10-8-17(9-11-25)19-5-4-18(24)14-20(19)23;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-16(2,3)23-15(20)18-8-6-11(7-9-18)13-5-4-12(19(21)22)10-14(13)17;14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18;12-11-7-9(14(15)16)1-2-10(11)8-3-5-13-6-4-8;1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12;8-6-1-5(11-4-12)3-10-7(6)2-9;7-5-2-1-4(9(10)11)3-6(5)8;5-4-2-1-3-4;;;/h2-3,5-6,18-20,23,25-26,37H,1,4,7-17,21,24H2;5-6,17-18,20,22-23,38H,4,7-16,21H2,1-3H3;2-3,14-15,17,19-20,33H,1,4-13,18H2;6-7,18,20-21,30H,5,8-17,19H2,1-3H3;4-5,8,14,16H,6-7,9-13,15H2,1-3H3;4-5,8,14,16H,6-7,9-13,15,24H2,1-3H3;8H,9-11H2,1-7H3;4-6,10H,7-9H2,1-3H3;1-2,5,9H,3-4H2,(H,15,17,18);1-3,7,13H,4-6H2;8-9H,4-7H2,1-3H3;1,3H;1-3H;1-3H2;1H4;2*1H/b;38-30+
• InChIKey: RIHYABLKCDDGKH-NVOQCSJMSA-N
• XLogP: 50.91
• TPSA: 912.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 61
• Rotatable Bonds: 38
• Heavy Atoms: 362
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	5253.37
LogP ≤ 5	50.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	61

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-4-nitrobenzene;tert-butyl 4-[[4-(4-amino-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[4-[7-(5-chloro-6-cyano-3-pyridinyl)-8-imino-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[2-fluoro-4-[(1-isocyanocyclobutyl)amino]phenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;3-chloro-5-[5-[3-fluoro-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;3-chloro-5-isothiocyanatopyridine-2-carbonitrile;cyclobutanone;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;4-(2-fluoro-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;methane;dihydrochloride?

The IUPAC name of 1-bromo-2-fluoro-4-nitrobenzene;tert-butyl 4-[[4-(4-amino-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[4-[7-(5-chloro-6-cyano-3-pyridinyl)-8-imino-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[2-fluoro-4-[(1-isocyanocyclobutyl)amino]phenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;3-chloro-5-[5-[3-fluoro-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;3-chloro-5-isothiocyanatopyridine-2-carbonitrile;cyclobutanone;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;4-(2-fluoro-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;methane;dihydrochloride (CID 164998034) is 1-bromo-2-fluoro-4-nitrobenzene;tert-butyl 4-[[4-(4-amino-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[4-[7-(5-chloro-6-cyano-3-pyridinyl)-8-imino-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[2-fluoro-4-[(1-isocyanocyclobutyl)amino]phenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;3-chloro-5-[5-[3-fluoro-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;3-chloro-5-isothiocyanatopyridine-2-carbonitrile;cyclobutanone;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;4-(2-fluoro-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;methane;dihydrochloride.

What is the SMILES notation for 1-bromo-2-fluoro-4-nitrobenzene;tert-butyl 4-[[4-(4-amino-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[4-[7-(5-chloro-6-cyano-3-pyridinyl)-8-imino-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[2-fluoro-4-[(1-isocyanocyclobutyl)amino]phenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;3-chloro-5-[5-[3-fluoro-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;3-chloro-5-isothiocyanatopyridine-2-carbonitrile;cyclobutanone;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;4-(2-fluoro-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;methane;dihydrochloride?

The canonical SMILES for 1-bromo-2-fluoro-4-nitrobenzene;tert-butyl 4-[[4-(4-amino-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[4-[7-(5-chloro-6-cyano-3-pyridinyl)-8-imino-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[2-fluoro-4-[(1-isocyanocyclobutyl)amino]phenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;3-chloro-5-[5-[3-fluoro-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;3-chloro-5-isothiocyanatopyridine-2-carbonitrile;cyclobutanone;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;4-(2-fluoro-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;methane;dihydrochloride is C.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2ccc([N+](=O)[O-])cc2F)CC1.CC(C)(C)OC(=O)N1CCC(C=O)CC1.CC(C)(C)OC(=O)N1CCC(CN2CC=C(c3ccc(N)cc3F)CC2)CC1.CC(C)(C)OC(=O)N1CCC(CN2CC=C(c3ccc([N+](=O)[O-])cc3F)CC2)CC1.Cl.Cl.N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(C4CCN(CC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)CC6=O)C7=O)CC5)CC4)c(F)c3)C2=S)cc1Cl.N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(C4CCN(CC5CCNCC5)CC4)c(F)c3)C2=S)cc1Cl.N#Cc1ncc(N=C=S)cc1Cl.O=C1CCC(N2C(=O)c3ccc(F)cc3C2=O)C(=O)N1.O=C1CCC1.O=[N+]([O-])c1ccc(Br)c(F)c1.O=[N+]([O-])c1ccc(C2=CCNCC2)c(F)c1.[C-]#[N+]C1(Nc2ccc(C3CCN(CC4CCN(C(=O)OC(C)(C)C)CC4)CC3)c(F)c2)CCC1.[H]/N=C1/N(c2cnc(C#N)c(Cl)c2)C(=S)N(c2ccc(C3CCN(CC4CCN(C(=O)OC(C)(C)C)CC4)CC3)c(F)c2)C12CCC2.

What is the InChIKey of 1-bromo-2-fluoro-4-nitrobenzene;tert-butyl 4-[[4-(4-amino-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[4-[7-(5-chloro-6-cyano-3-pyridinyl)-8-imino-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[2-fluoro-4-[(1-isocyanocyclobutyl)amino]phenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;3-chloro-5-[5-[3-fluoro-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;3-chloro-5-isothiocyanatopyridine-2-carbonitrile;cyclobutanone;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;4-(2-fluoro-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;methane;dihydrochloride?

The InChIKey is RIHYABLKCDDGKH-NVOQCSJMSA-N. The full InChI is InChI=1S/C43H41ClFN7O5S.C34H41ClFN7O2S.C29H32ClFN6OS.C27H39FN4O2.C22H30FN3O4.C22H32FN3O2.C16H28BNO4.C16H19FN2O4.C13H9FN2O4.C11H11FN2O2.C11H19NO3.C7H2ClN3S.C6H3BrFNO2.C4H6O.CH4.2ClH/c44-34-19-29(23-47-36(34)22-46)50-41(57)43(12-1-13-43)52(42(50)58)28-3-5-31(35(45)20-28)26-10-14-48(15-11-26)24-25-8-16-49(17-9-25)27-2-6-32-33(18-27)40(56)51(39(32)55)37-7-4-30(53)21-38(37)54;1-33(2,3)45-32(44)41-15-7-22(8-16-41)21-40-13-9-23(10-14-40)26-6-5-24(18-28(26)36)43-31(46)42(30(38)34(43)11-4-12-34)25-17-27(35)29(19-37)39-20-25;30-24-14-22(17-34-26(24)16-32)36-27(38)29(8-1-9-29)37(28(36)39)21-2-3-23(25(31)15-21)20-6-12-35(13-7-20)18-19-4-10-33-11-5-19;1-26(2,3)34-25(33)32-16-8-20(9-17-32)19-31-14-10-21(11-15-31)23-7-6-22(18-24(23)28)30-27(29-4)12-5-13-27;1-22(2,3)30-21(27)25-12-6-16(7-13-25)15-24-10-8-17(9-11-24)19-5-4-18(26(28)29)14-20(19)23;1-22(2,3)28-21(27)26-12-6-16(7-13-26)15-25-10-8-17(9-11-25)19-5-4-18(24)14-20(19)23;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-16(2,3)23-15(20)18-8-6-11(7-9-18)13-5-4-12(19(21)22)10-14(13)17;14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18;12-11-7-9(14(15)16)1-2-10(11)8-3-5-13-6-4-8;1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12;8-6-1-5(11-4-12)3-10-7(6)2-9;7-5-2-1-4(9(10)11)3-6(5)8;5-4-2-1-3-4;;;/h2-3,5-6,18-20,23,25-26,37H,1,4,7-17,21,24H2;5-6,17-18,20,22-23,38H,4,7-16,21H2,1-3H3;2-3,14-15,17,19-20,33H,1,4-13,18H2;6-7,18,20-21,30H,5,8-17,19H2,1-3H3;4-5,8,14,16H,6-7,9-13,15H2,1-3H3;4-5,8,14,16H,6-7,9-13,15,24H2,1-3H3;8H,9-11H2,1-7H3;4-6,10H,7-9H2,1-3H3;1-2,5,9H,3-4H2,(H,15,17,18);1-3,7,13H,4-6H2;8-9H,4-7H2,1-3H3;1,3H;1-3H;1-3H2;1H4;2*1H/b;38-30+;;;;;;;;;;;;;;;.

What are the key properties of 1-bromo-2-fluoro-4-nitrobenzene;tert-butyl 4-[[4-(4-amino-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[4-[7-(5-chloro-6-cyano-3-pyridinyl)-8-imino-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[2-fluoro-4-[(1-isocyanocyclobutyl)amino]phenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;3-chloro-5-[5-[3-fluoro-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;3-chloro-5-isothiocyanatopyridine-2-carbonitrile;cyclobutanone;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;4-(2-fluoro-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;methane;dihydrochloride?

1-bromo-2-fluoro-4-nitrobenzene;tert-butyl 4-[[4-(4-amino-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[4-[7-(5-chloro-6-cyano-3-pyridinyl)-8-imino-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[2-fluoro-4-[(1-isocyanocyclobutyl)amino]phenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;3-chloro-5-[5-[3-fluoro-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;3-chloro-5-isothiocyanatopyridine-2-carbonitrile;cyclobutanone;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;4-(2-fluoro-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;methane;dihydrochloride has a molecular weight of 5253.37 g/mol, XLogP of 50.91, 38 rotatable bonds, 6 hydrogen bond donors, and 61 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-fluoro-4-nitrobenzene;tert-butyl 4-[[4-(4-amino-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[4-[7-(5-chloro-6-cyano-3-pyridinyl)-8-imino-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[2-fluoro-4-[(1-isocyanocyclobutyl)amino]phenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;3-chloro-5-[5-[3-fluoro-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;3-chloro-5-isothiocyanatopyridine-2-carbonitrile;cyclobutanone;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;4-(2-fluoro-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;methane;dihydrochloride is sourced from PubChem (CID 164998034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).