3-[3-[4-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;1-[4-[5-[3-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;8-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7H-pyrazino[2,3-b]pyrazin-6-one;(1R,3R)-1-[4-[5-[3-[5-(5-ethyl-6-methylidene-7,8-dihydropyrazino[2,3-b]pyrazin-3-yl)-6-methyl-2-pyridinyl]-1,2,4-triazol-1-yl]pentoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C190H208F12N32O11S2 — CID 158788331

IUPAC3-[3-[4-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;1-[4-[5-[3-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;8-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7H-pyrazino[2,3-b]pyrazin-6-one;(1R,3R)-1-[4-[5-[3-[5-(5-ethyl-6-methylidene-7,8-dihydropyrazino[2,3-b]pyrazin-3-yl)-6-methyl-2-pyridinyl]-1,2,4-triazol-1-yl]pentoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC=C1CNc2ncc(-c3ccc(-c4ncn(CCCCCOc5cc(F)c([C@@H]6c7[nH]c8ccccc8c7C[C@@H](C)N6CC(C)(C)F)c(F)c5)n4)nc3C)nc2N1CC.CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CCCCCCCOc5cc(F)c([C@@H]6c7[nH]c8ccccc8c7C[C@@H](C)N6CC(C)(C)F)c(F)c5)cc4)no3)n2)cc1.CCN1C(=O)CN(CCCCCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)c2ncc(-c3ccc(-c4ncn[nH]4)nc3C)nc21.CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3CCCCCCOc3cc(F)c([C@@H]4c5[nH]c6ccccc6c5C[C@@H](C)N4CC(C)(C)F)c(F)c3)on2)cc1
InChIInChI=1S/C52H57F3N6O4S.C51H55F3N6O4S.C44H49F3N10O.C43H47F3N10O2/c1-32(2)66(62,63)38-22-20-36(21-23-38)46-30-57-44(50(59-46)47-28-45(60-65-47)35-18-16-34(17-19-35)29-56-6)15-9-7-8-12-24-64-37-26-41(53)48(42(54)27-37)51-49-40(39-13-10-11-14-43(39)58-49)25-33(3)61(51)31-52(4,5)55;1-31(2)65(61,62)37-22-20-35(21-23-37)44-29-56-50(55)48(58-44)45-28-43(59-64-45)34-18-16-33(17-19-34)13-9-7-6-8-12-24-63-36-26-40(52)46(41(53)27-36)49-47-39(38-14-10-11-15-42(38)57-47)25-32(3)60(49)30-51(4,5)54;1-7-56-27(3)22-48-42-43(56)53-37(23-49-42)30-15-16-36(51-28(30)4)41-50-25-55(54-41)17-11-8-12-18-58-29-20-33(45)38(34(46)21-29)40-39-32(31-13-9-10-14-35(31)52-39)19-26(2)57(40)24-44(5,6)47;1-6-55-36(57)22-54(41-42(55)52-35(21-47-41)28-14-15-34(50-26(28)3)40-48-24-49-53-40)16-10-7-11-17-58-27-19-31(44)37(32(45)20-27)39-38-30(29-12-8-9-13-33(29)51-38)18-25(2)56(39)23-43(4,5)46/h10-11,13-14,16-23,26-28,30,32-33,51,56,58H,7-9,12,15,24-25,29,31H2,1-6H3;10-11,14-23,26-29,31-32,49,57H,6-9,12-13,24-25,30H2,1-5H3,(H2,55,56);9-10,13-16,20-21,23,25-26,40,52H,3,7-8,11-12,17-19,22,24H2,1-2,4-6H3,(H,48,49);8-9,12-15,19-21,24-25,39,51H,6-7,10-11,16-18,22-23H2,1-5H3,(H,48,49,53)/t33-,51-;32-,49-;26-,40-;25-,39-/m1111/s1
InChIKeyIRYPCBVJSIJADH-HCNHXQBASA-N
MW3408.08 g/mol
LogP39.90
Rot. Bonds61

About 3-[3-[4-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;1-[4-[5-[3-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;8-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7H-pyrazino[2,3-b]pyrazin-6-one;(1R,3R)-1-[4-[5-[3-[5-(5-ethyl-6-methylidene-7,8-dihydropyrazino[2,3-b]pyrazin-3-yl)-6-methyl-2-pyridinyl]-1,2,4-triazol-1-yl]pentoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

3-[3-[4-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;1-[4-[5-[3-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;8-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7H-pyrazino[2,3-b]pyrazin-6-one;(1R,3R)-1-[4-[5-[3-[5-(5-ethyl-6-methylidene-7,8-dihydropyrazino[2,3-b]pyrazin-3-yl)-6-methyl-2-pyridinyl]-1,2,4-triazol-1-yl]pentoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 158788331) has the molecular formula C190H208F12N32O11S2 and a molecular weight of 3408.08 g/mol. Its IUPAC name is 3-[3-[4-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;1-[4-[5-[3-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;8-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7H-pyrazino[2,3-b]pyrazin-6-one;(1R,3R)-1-[4-[5-[3-[5-(5-ethyl-6-methylidene-7,8-dihydropyrazino[2,3-b]pyrazin-3-yl)-6-methyl-2-pyridinyl]-1,2,4-triazol-1-yl]pentoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name3-[3-[4-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;1-[4-[5-[3-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;8-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7H-pyrazino[2,3-b]pyrazin-6-one;(1R,3R)-1-[4-[5-[3-[5-(5-ethyl-6-methylidene-7,8-dihydropyrazino[2,3-b]pyrazin-3-yl)-6-methyl-2-pyridinyl]-1,2,4-triazol-1-yl]pentoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID158788331
Molecular FormulaC190H208F12N32O11S2
Molecular Weight3408.08 g/mol
Exact Mass3405.60
IUPAC Name3-[3-[4-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;1-[4-[5-[3-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;8-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7H-pyrazino[2,3-b]pyrazin-6-one;(1R,3R)-1-[4-[5-[3-[5-(5-ethyl-6-methylidene-7,8-dihydropyrazino[2,3-b]pyrazin-3-yl)-6-methyl-2-pyridinyl]-1,2,4-triazol-1-yl]pentoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC=C1CNc2ncc(-c3ccc(-c4ncn(CCCCCOc5cc(F)c([C@@H]6c7[nH]c8ccccc8c7C[C@@H](C)N6CC(C)(C)F)c(F)c5)n4)nc3C)nc2N1CC.CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CCCCCCCOc5cc(F)c([C@@H]6c7[nH]c8ccccc8c7C[C@@H](C)N6CC(C)(C)F)c(F)c5)cc4)no3)n2)cc1.CCN1C(=O)CN(CCCCCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)c2ncc(-c3ccc(-c4ncn[nH]4)nc3C)nc21.CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3CCCCCCOc3cc(F)c([C@@H]4c5[nH]c6ccccc6c5C[C@@H](C)N4CC(C)(C)F)c(F)c3)on2)cc1
InChIInChI=1S/C52H57F3N6O4S.C51H55F3N6O4S.C44H49F3N10O.C43H47F3N10O2/c1-32(2)66(62,63)38-22-20-36(21-23-38)46-30-57-44(50(59-46)47-28-45(60-65-47)35-18-16-34(17-19-35)29-56-6)15-9-7-8-12-24-64-37-26-41(53)48(42(54)27-37)51-49-40(39-13-10-11-14-43(39)58-49)25-33(3)61(51)31-52(4,5)55;1-31(2)65(61,62)37-22-20-35(21-23-37)44-29-56-50(55)48(58-44)45-28-43(59-64-45)34-18-16-33(17-19-34)13-9-7-6-8-12-24-63-36-26-40(52)46(41(53)27-36)49-47-39(38-14-10-11-15-42(38)57-47)25-32(3)60(49)30-51(4,5)54;1-7-56-27(3)22-48-42-43(56)53-37(23-49-42)30-15-16-36(51-28(30)4)41-50-25-55(54-41)17-11-8-12-18-58-29-20-33(45)38(34(46)21-29)40-39-32(31-13-9-10-14-35(31)52-39)19-26(2)57(40)24-44(5,6)47;1-6-55-36(57)22-54(41-42(55)52-35(21-47-41)28-14-15-34(50-26(28)3)40-48-24-49-53-40)16-10-7-11-17-58-27-19-31(44)37(32(45)20-27)39-38-30(29-12-8-9-13-33(29)51-38)18-25(2)56(39)23-43(4,5)46/h10-11,13-14,16-23,26-28,30,32-33,51,56,58H,7-9,12,15,24-25,29,31H2,1-6H3;10-11,14-23,26-29,31-32,49,57H,6-9,12-13,24-25,30H2,1-5H3,(H2,55,56);9-10,13-16,20-21,23,25-26,40,52H,3,7-8,11-12,17-19,22,24H2,1-2,4-6H3,(H,48,49);8-9,12-15,19-21,24-25,39,51H,6-7,10-11,16-18,22-23H2,1-5H3,(H,48,49,53)/t33-,51-;32-,49-;26-,40-;25-,39-/m1111/s1
InChIKeyIRYPCBVJSIJADH-HCNHXQBASA-N
XLogP39.90
TPSA511.43 Ų
H-Bond Donors8
H-Bond Acceptors37
Rotatable Bonds61
Heavy Atoms247
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003408.08
LogP ≤ 539.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[3-[4-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;1-[4-[5-[3-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;8-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7H-pyrazino[2,3-b]pyrazin-6-one;(1R,3R)-1-[4-[5-[3-[5-(5-ethyl-6-methylidene-7,8-dihydropyrazino[2,3-b]pyrazin-3-yl)-6-methyl-2-pyridinyl]-1,2,4-triazol-1-yl]pentoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole with MolForge

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Related Compounds

N-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
CID 155308436
4-[3-[[3-[5-(4-Tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]morpholine;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(6-methyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;5-[4-(1,1-difluoroethoxy)phenyl]-3-[5-methyl-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole;5-[4-(1,1-difluoroethoxy)phenyl]-3-[5-methyl-1-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-(quinolin-2-ylmethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane
CID 157179490
CID 158280504
CID 158280504
CID 159345895
CID 159345895
CID 160176829
CID 160176829
CID 161631154
CID 161631154
6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[(3R)-piperidin-3-yl]-3-(1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-(oxan-4-yl)-3-propan-2-ylimidazo[4,5-c]quinolin-2-one;1-[4,5-dimethyl-2-[[(2S)-4-propan-2-ylmorpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea;3-[3-[4-(3-methylbutyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
CID 157350255
6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one;5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one;methyl-methylidene-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-lambda6-sulfane;5-(4-propan-2-ylsulfonylphenyl)-3-[3-(4-propylphenyl)-1,2-oxazol-5-yl]pyrazin-2-amine
CID 157688847
N-[5-[(3,5-difluorophenyl)methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[6-[(3,5-difluorophenyl)methylamino]-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfonylmethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 158109217
5-(2-tert-butylcyclopropyl)-2,3-dihydro-1-benzofuran;4-tert-butyl-6,7-difluoro-2-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;2-(2-tert-butyl-4-fluorophenyl)-1H-imidazo[4,5-b]pyridine;3-(5-tert-butyl-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;1-tert-butyl-7-methoxyindolizine;3-tert-butyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazole;5-(6-tert-butyl-2-methylpyrimidin-4-yl)-2-methyl-1,3-thiazole;1-(4-tert-butyl-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;1-(4-tert-butyl-2-pyridinyl)-3,4-dihydro-2H-quinoline;methane
CID 158114901
2-fluoro-N-(2-methoxyethyl)-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide;2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline;2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide;2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzamide;7-methoxy-4-[[6-(4-methylthiophen-2-yl)imidazo[1,2-b]pyridazin-3-yl]methoxy]quinoline
CID 158263141
6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one;5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one;methane;methyl-methylidene-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-lambda6-sulfane;5-(4-propan-2-ylsulfonylphenyl)-3-[3-(4-propylphenyl)-1,2-oxazol-5-yl]pyrazin-2-amine
CID 159425673

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;1-[4-[5-[3-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;8-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7H-pyrazino[2,3-b]pyrazin-6-one;(1R,3R)-1-[4-[5-[3-[5-(5-ethyl-6-methylidene-7,8-dihydropyrazino[2,3-b]pyrazin-3-yl)-6-methyl-2-pyridinyl]-1,2,4-triazol-1-yl]pentoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 3-[3-[4-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;1-[4-[5-[3-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;8-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7H-pyrazino[2,3-b]pyrazin-6-one;(1R,3R)-1-[4-[5-[3-[5-(5-ethyl-6-methylidene-7,8-dihydropyrazino[2,3-b]pyrazin-3-yl)-6-methyl-2-pyridinyl]-1,2,4-triazol-1-yl]pentoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 158788331) is 3-[3-[4-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;1-[4-[5-[3-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;8-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7H-pyrazino[2,3-b]pyrazin-6-one;(1R,3R)-1-[4-[5-[3-[5-(5-ethyl-6-methylidene-7,8-dihydropyrazino[2,3-b]pyrazin-3-yl)-6-methyl-2-pyridinyl]-1,2,4-triazol-1-yl]pentoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 3-[3-[4-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;1-[4-[5-[3-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;8-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7H-pyrazino[2,3-b]pyrazin-6-one;(1R,3R)-1-[4-[5-[3-[5-(5-ethyl-6-methylidene-7,8-dihydropyrazino[2,3-b]pyrazin-3-yl)-6-methyl-2-pyridinyl]-1,2,4-triazol-1-yl]pentoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 3-[3-[4-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;1-[4-[5-[3-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;8-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7H-pyrazino[2,3-b]pyrazin-6-one;(1R,3R)-1-[4-[5-[3-[5-(5-ethyl-6-methylidene-7,8-dihydropyrazino[2,3-b]pyrazin-3-yl)-6-methyl-2-pyridinyl]-1,2,4-triazol-1-yl]pentoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C=C1CNc2ncc(-c3ccc(-c4ncn(CCCCCOc5cc(F)c([C@@H]6c7[nH]c8ccccc8c7C[C@@H](C)N6CC(C)(C)F)c(F)c5)n4)nc3C)nc2N1CC.CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CCCCCCCOc5cc(F)c([C@@H]6c7[nH]c8ccccc8c7C[C@@H](C)N6CC(C)(C)F)c(F)c5)cc4)no3)n2)cc1.CCN1C(=O)CN(CCCCCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)c2ncc(-c3ccc(-c4ncn[nH]4)nc3C)nc21.CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3CCCCCCOc3cc(F)c([C@@H]4c5[nH]c6ccccc6c5C[C@@H](C)N4CC(C)(C)F)c(F)c3)on2)cc1.
What is the InChIKey of 3-[3-[4-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;1-[4-[5-[3-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;8-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7H-pyrazino[2,3-b]pyrazin-6-one;(1R,3R)-1-[4-[5-[3-[5-(5-ethyl-6-methylidene-7,8-dihydropyrazino[2,3-b]pyrazin-3-yl)-6-methyl-2-pyridinyl]-1,2,4-triazol-1-yl]pentoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is IRYPCBVJSIJADH-HCNHXQBASA-N. The full InChI is InChI=1S/C52H57F3N6O4S.C51H55F3N6O4S.C44H49F3N10O.C43H47F3N10O2/c1-32(2)66(62,63)38-22-20-36(21-23-38)46-30-57-44(50(59-46)47-28-45(60-65-47)35-18-16-34(17-19-35)29-56-6)15-9-7-8-12-24-64-37-26-41(53)48(42(54)27-37)51-49-40(39-13-10-11-14-43(39)58-49)25-33(3)61(51)31-52(4,5)55;1-31(2)65(61,62)37-22-20-35(21-23-37)44-29-56-50(55)48(58-44)45-28-43(59-64-45)34-18-16-33(17-19-34)13-9-7-6-8-12-24-63-36-26-40(52)46(41(53)27-36)49-47-39(38-14-10-11-15-42(38)57-47)25-32(3)60(49)30-51(4,5)54;1-7-56-27(3)22-48-42-43(56)53-37(23-49-42)30-15-16-36(51-28(30)4)41-50-25-55(54-41)17-11-8-12-18-58-29-20-33(45)38(34(46)21-29)40-39-32(31-13-9-10-14-35(31)52-39)19-26(2)57(40)24-44(5,6)47;1-6-55-36(57)22-54(41-42(55)52-35(21-47-41)28-14-15-34(50-26(28)3)40-48-24-49-53-40)16-10-7-11-17-58-27-19-31(44)37(32(45)20-27)39-38-30(29-12-8-9-13-33(29)51-38)18-25(2)56(39)23-43(4,5)46/h10-11,13-14,16-23,26-28,30,32-33,51,56,58H,7-9,12,15,24-25,29,31H2,1-6H3;10-11,14-23,26-29,31-32,49,57H,6-9,12-13,24-25,30H2,1-5H3,(H2,55,56);9-10,13-16,20-21,23,25-26,40,52H,3,7-8,11-12,17-19,22,24H2,1-2,4-6H3,(H,48,49);8-9,12-15,19-21,24-25,39,51H,6-7,10-11,16-18,22-23H2,1-5H3,(H,48,49,53)/t33-,51-;32-,49-;26-,40-;25-,39-/m1111/s1.
What are the key properties of 3-[3-[4-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;1-[4-[5-[3-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;8-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7H-pyrazino[2,3-b]pyrazin-6-one;(1R,3R)-1-[4-[5-[3-[5-(5-ethyl-6-methylidene-7,8-dihydropyrazino[2,3-b]pyrazin-3-yl)-6-methyl-2-pyridinyl]-1,2,4-triazol-1-yl]pentoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
3-[3-[4-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;1-[4-[5-[3-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;8-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7H-pyrazino[2,3-b]pyrazin-6-one;(1R,3R)-1-[4-[5-[3-[5-(5-ethyl-6-methylidene-7,8-dihydropyrazino[2,3-b]pyrazin-3-yl)-6-methyl-2-pyridinyl]-1,2,4-triazol-1-yl]pentoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 3408.08 g/mol, XLogP of 39.90, 61 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;1-[4-[5-[3-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;8-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7H-pyrazino[2,3-b]pyrazin-6-one;(1R,3R)-1-[4-[5-[3-[5-(5-ethyl-6-methylidene-7,8-dihydropyrazino[2,3-b]pyrazin-3-yl)-6-methyl-2-pyridinyl]-1,2,4-triazol-1-yl]pentoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 158788331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).