4-bromo-2-fluoro-1-isocyanobenzene;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[2-fluoro-4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(3-fluoro-4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[2-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrochloride

C136H132Br2Cl3F18IN16O11 — CID 158366947

IUPAC4-bromo-2-fluoro-1-isocyanobenzene;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[2-fluoro-4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(3-fluoro-4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[2-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC2(CC(I)C2)C1.CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CC3(CC(c4ccc(OC(F)(F)F)cc4)C3)C2)cc1F.CCc1nc2ccc(Cl)cn2c1C(=O)O.Cl.FC(F)(F)Oc1ccc(Br)cc1.NCc1ccc(C2CC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1F.[C-]#[N+]c1ccc(Br)cc1F.[C-]#[N+]c1ccc(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)cc1F.[C-]#[N+]c1ccc(C2CC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1F.[C-]#[N+]c1ccc(C2CC3(CNC3)C2)cc1F
InChIInChI=1S/C30H27ClF4N4O2.C20H16F4N2O.C20H20F4N2O.C18H21FN2O2.C13H13FN2.C11H18INO2.C10H9ClN2O2.C7H4BrF3O.C7H3BrFN.ClH/c1-2-25-27(39-15-21(31)6-10-26(39)37-25)28(40)36-14-19-3-7-22(11-24(19)32)38-16-29(17-38)12-20(13-29)18-4-8-23(9-5-18)41-30(33,34)35;1-25-18-7-2-13(8-17(18)21)14-9-19(10-14)11-26(12-19)15-3-5-16(6-4-15)27-20(22,23)24;21-18-7-13(1-2-14(18)10-25)15-8-19(9-15)11-26(12-19)16-3-5-17(6-4-16)27-20(22,23)24;1-17(2,3)23-16(22)21-10-18(11-21)8-13(9-18)12-5-6-15(20-4)14(19)7-12;1-15-12-3-2-9(4-11(12)14)10-5-13(6-10)7-16-8-13;1-10(2,3)15-9(14)13-6-11(7-13)4-8(12)5-11;1-2-7-9(10(14)15)13-5-6(11)3-4-8(13)12-7;8-5-1-3-6(4-2-5)12-7(9,10)11;1-10-7-3-2-5(8)4-6(7)9;/h3-11,15,20H,2,12-14,16-17H2,1H3,(H,36,40);2-8,14H,9-12H2;1-7,15H,8-12,25H2;5-7,13H,8-11H2,1-3H3;2-4,10,16H,5-8H2;8H,4-7H2,1-3H3;3-5H,2H2,1H3,(H,14,15);1-4H;2-4H;1H
InChIKeyAOHIQAWOULDGIK-UHFFFAOYSA-N
MW2901.69 g/mol
LogP36.44
Rot. Bonds19

About 4-bromo-2-fluoro-1-isocyanobenzene;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[2-fluoro-4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(3-fluoro-4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[2-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrochloride

4-bromo-2-fluoro-1-isocyanobenzene;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[2-fluoro-4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(3-fluoro-4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[2-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrochloride (PubChem CID 158366947) has the molecular formula C136H132Br2Cl3F18IN16O11 and a molecular weight of 2901.69 g/mol. Its IUPAC name is 4-bromo-2-fluoro-1-isocyanobenzene;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[2-fluoro-4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(3-fluoro-4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[2-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrochloride.

Molecular Properties

Compound Name4-bromo-2-fluoro-1-isocyanobenzene;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[2-fluoro-4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(3-fluoro-4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[2-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrochloride
PubChem CID158366947
Molecular FormulaC136H132Br2Cl3F18IN16O11
Molecular Weight2901.69 g/mol
Exact Mass2896.65
IUPAC Name4-bromo-2-fluoro-1-isocyanobenzene;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[2-fluoro-4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(3-fluoro-4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[2-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC2(CC(I)C2)C1.CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CC3(CC(c4ccc(OC(F)(F)F)cc4)C3)C2)cc1F.CCc1nc2ccc(Cl)cn2c1C(=O)O.Cl.FC(F)(F)Oc1ccc(Br)cc1.NCc1ccc(C2CC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1F.[C-]#[N+]c1ccc(Br)cc1F.[C-]#[N+]c1ccc(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)cc1F.[C-]#[N+]c1ccc(C2CC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1F.[C-]#[N+]c1ccc(C2CC3(CNC3)C2)cc1F
InChIInChI=1S/C30H27ClF4N4O2.C20H16F4N2O.C20H20F4N2O.C18H21FN2O2.C13H13FN2.C11H18INO2.C10H9ClN2O2.C7H4BrF3O.C7H3BrFN.ClH/c1-2-25-27(39-15-21(31)6-10-26(39)37-25)28(40)36-14-19-3-7-22(11-24(19)32)38-16-29(17-38)12-20(13-29)18-4-8-23(9-5-18)41-30(33,34)35;1-25-18-7-2-13(8-17(18)21)14-9-19(10-14)11-26(12-19)15-3-5-16(6-4-15)27-20(22,23)24;21-18-7-13(1-2-14(18)10-25)15-8-19(9-15)11-26(12-19)16-3-5-17(6-4-16)27-20(22,23)24;1-17(2,3)23-16(22)21-10-18(11-21)8-13(9-18)12-5-6-15(20-4)14(19)7-12;1-15-12-3-2-9(4-11(12)14)10-5-13(6-10)7-16-8-13;1-10(2,3)15-9(14)13-6-11(7-13)4-8(12)5-11;1-2-7-9(10(14)15)13-5-6(11)3-4-8(13)12-7;8-5-1-3-6(4-2-5)12-7(9,10)11;1-10-7-3-2-5(8)4-6(7)9;/h3-11,15,20H,2,12-14,16-17H2,1H3,(H,36,40);2-8,14H,9-12H2;1-7,15H,8-12,25H2;5-7,13H,8-11H2,1-3H3;2-4,10,16H,5-8H2;8H,4-7H2,1-3H3;3-5H,2H2,1H3,(H,14,15);1-4H;2-4H;1H
InChIKeyAOHIQAWOULDGIK-UHFFFAOYSA-N
XLogP36.44
TPSA262.21 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms187
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002901.69
LogP ≤ 536.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-bromo-2-fluoro-1-isocyanobenzene;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[2-fluoro-4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(3-fluoro-4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[2-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrochloride with MolForge

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Related Compounds

6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;methane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine
CID 157545786
Tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;formic acid;1-iodo-4-(trifluoromethoxy)benzene;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;(4-isocyanophenyl)boronic acid;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;methane;molecular hydrogen;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrofluoride;hydroiodide
CID 158054499
tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;formic acid;1-iodo-4-(trifluoromethoxy)benzene;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;(4-isocyanophenyl)boronic acid;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;methane;molecular hydrogen;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrofluoride;hydroiodide
CID 158177607
6-Chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;4-iodobenzonitrile;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;methane;phosphane;2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrate
CID 158449813
4-bromobenzonitrile;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,6-diazaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methanamine
CID 158699525
azane;tert-butyl 2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;bis(6-chloro-2-ethyl-N-[(4-iodophenyl)methyl]imidazo[1,2-a]pyridine-3-carboxamide);6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;formic acid;(4-iodophenyl)methanamine;1-iodo-4-(trifluoromethoxy)benzene;methane;2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;hydrate
CID 159553239
1-bromo-2-fluoro-4-isocyanobenzene;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 6-(2-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[3-fluoro-4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-(2-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(2-fluoro-4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[3-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrochloride
CID 160032354
1-bromo-4-isocyanobenzene;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,6-diazaspiro[3.4]octane-6-carboxylate;tert-butyl 2-(4-isocyanophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;2-(4-isocyanophenyl)-2,7-diazaspiro[3.4]octane;2-(4-isocyanophenyl)-7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-2-yl]phenyl]methanamine
CID 160266804
N-[4-(aminomethyl)phenyl]-N-methyl-1-[4-(trifluoromethoxy)phenyl]azetidin-3-amine;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)cyclohexyl]azetidin-3-yl]amino]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 160293817
4-bromobenzonitrile;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-(2,6-diazaspiro[3.4]octan-6-yl)-3,3-dimethylbutan-1-one;7-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methanamine
CID 160379046
4-(aminomethyl)-N-methyl-N-[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]aniline;4-bromobenzonitrile;tert-butyl N-(3-hydroxycyclobutyl)-N-methylcarbamate;tert-butyl N-(3-iodocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]carbamate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[methyl-[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-(3-ethylcyclobutyl)-4-(trifluoromethoxy)benzene;formic acid;4-isocyano-N-methyl-N-[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]aniline;(4-methylphenyl)boronic acid
CID 160920575
Tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;formic acid;1-iodo-4-(trifluoromethoxy)benzene;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;(4-isocyanophenyl)boronic acid;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;molecular hydrogen;[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrofluoride;hydroiodide
CID 161350207

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-1-isocyanobenzene;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[2-fluoro-4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(3-fluoro-4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[2-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrochloride?
The IUPAC name of 4-bromo-2-fluoro-1-isocyanobenzene;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[2-fluoro-4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(3-fluoro-4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[2-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrochloride (CID 158366947) is 4-bromo-2-fluoro-1-isocyanobenzene;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[2-fluoro-4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(3-fluoro-4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[2-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrochloride.
What is the SMILES notation for 4-bromo-2-fluoro-1-isocyanobenzene;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[2-fluoro-4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(3-fluoro-4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[2-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrochloride?
The canonical SMILES for 4-bromo-2-fluoro-1-isocyanobenzene;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[2-fluoro-4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(3-fluoro-4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[2-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrochloride is CC(C)(C)OC(=O)N1CC2(CC(I)C2)C1.CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CC3(CC(c4ccc(OC(F)(F)F)cc4)C3)C2)cc1F.CCc1nc2ccc(Cl)cn2c1C(=O)O.Cl.FC(F)(F)Oc1ccc(Br)cc1.NCc1ccc(C2CC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1F.[C-]#[N+]c1ccc(Br)cc1F.[C-]#[N+]c1ccc(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)cc1F.[C-]#[N+]c1ccc(C2CC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1F.[C-]#[N+]c1ccc(C2CC3(CNC3)C2)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-1-isocyanobenzene;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[2-fluoro-4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(3-fluoro-4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[2-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrochloride?
The InChIKey is AOHIQAWOULDGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF4N4O2.C20H16F4N2O.C20H20F4N2O.C18H21FN2O2.C13H13FN2.C11H18INO2.C10H9ClN2O2.C7H4BrF3O.C7H3BrFN.ClH/c1-2-25-27(39-15-21(31)6-10-26(39)37-25)28(40)36-14-19-3-7-22(11-24(19)32)38-16-29(17-38)12-20(13-29)18-4-8-23(9-5-18)41-30(33,34)35;1-25-18-7-2-13(8-17(18)21)14-9-19(10-14)11-26(12-19)15-3-5-16(6-4-15)27-20(22,23)24;21-18-7-13(1-2-14(18)10-25)15-8-19(9-15)11-26(12-19)16-3-5-17(6-4-16)27-20(22,23)24;1-17(2,3)23-16(22)21-10-18(11-21)8-13(9-18)12-5-6-15(20-4)14(19)7-12;1-15-12-3-2-9(4-11(12)14)10-5-13(6-10)7-16-8-13;1-10(2,3)15-9(14)13-6-11(7-13)4-8(12)5-11;1-2-7-9(10(14)15)13-5-6(11)3-4-8(13)12-7;8-5-1-3-6(4-2-5)12-7(9,10)11;1-10-7-3-2-5(8)4-6(7)9;/h3-11,15,20H,2,12-14,16-17H2,1H3,(H,36,40);2-8,14H,9-12H2;1-7,15H,8-12,25H2;5-7,13H,8-11H2,1-3H3;2-4,10,16H,5-8H2;8H,4-7H2,1-3H3;3-5H,2H2,1H3,(H,14,15);1-4H;2-4H;1H.
What are the key properties of 4-bromo-2-fluoro-1-isocyanobenzene;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[2-fluoro-4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(3-fluoro-4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[2-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrochloride?
4-bromo-2-fluoro-1-isocyanobenzene;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[2-fluoro-4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(3-fluoro-4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[2-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrochloride has a molecular weight of 2901.69 g/mol, XLogP of 36.44, 19 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-1-isocyanobenzene;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[2-fluoro-4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-(3-fluoro-4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(3-fluoro-4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[2-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrochloride is sourced from PubChem (CID 158366947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).