2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;ethyl trifluoromethanesulfonate;piperidine

C138H140Br2ClF20N39O9S6 — CID 159230186

IUPAC2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;ethyl trifluoromethanesulfonate;piperidine
SMILESC1CCNCC1.CCOS(=O)(=O)C(F)(F)F.CCn1nc2c(C)cc(Br)nc2c1N(CC(F)(F)F)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCn1nc2c(C)cc(Br)nc2c1Nc1nc(-c2ccc(F)cc2)c(C#N)s1.CCn1nc2c(C)cc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2c1N(CC(F)(F)F)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCn1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)nc2c1N(CC(F)(F)F)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCn1nc2c(C)cc(N3CCNCC3)nc2c1N(CC(F)(F)F)c1nc(-c2ccc(F)cc2)c(C#N)s1.O=C(CCl)N1CC(O)C1
InChIInChI=1S/C30H31F4N9O2S.C30H32F4N8O2S.C25H24F4N8S.C21H15BrF4N6S.C19H14BrFN6S.C5H8ClNO2.C5H11N.C3H5F3O3S/c1-3-43-28(42(17-30(32,33)34)29-37-26(22(13-35)46-29)19-4-6-20(31)7-5-19)27-25(38-43)18(2)12-23(36-27)40-10-8-39(9-11-40)16-24(45)41-14-21(44)15-41;1-6-42-26(41(17-30(32,33)34)27-37-24(21(16-35)45-27)19-7-9-20(31)10-8-19)25-23(38-42)18(2)15-22(36-25)39-11-13-40(14-12-39)28(43)44-29(3,4)5;1-3-37-23(22-20(34-37)15(2)12-19(32-22)35-10-8-31-9-11-35)36(14-25(27,28)29)24-33-21(18(13-30)38-24)16-4-6-17(26)7-5-16;1-3-32-19(18-16(30-32)11(2)8-15(22)28-18)31(10-21(24,25)26)20-29-17(14(9-27)33-20)12-4-6-13(23)7-5-12;1-3-27-18(17-15(26-27)10(2)8-14(20)23-17)25-19-24-16(13(9-22)28-19)11-4-6-12(21)7-5-11;6-1-5(9)7-2-4(8)3-7;1-2-4-6-5-3-1;1-2-9-10(7,8)3(4,5)6/h4-7,12,21,44H,3,8-11,14-17H2,1-2H3;7-10,15H,6,11-14,17H2,1-5H3;4-7,12,31H,3,8-11,14H2,1-2H3;4-8H,3,10H2,1-2H3;4-8H,3H2,1-2H3,(H,24,25);4,8H,1-3H2;6H,1-5H2;2H2,1H3
InChIKeyKSUJUKGUCABYGC-UHFFFAOYSA-N
MW3256.52 g/mol
LogP28.39
Rot. Bonds32

About 2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;ethyl trifluoromethanesulfonate;piperidine

2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;ethyl trifluoromethanesulfonate;piperidine (PubChem CID 159230186) has the molecular formula C138H140Br2ClF20N39O9S6 and a molecular weight of 3256.52 g/mol. Its IUPAC name is 2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;ethyl trifluoromethanesulfonate;piperidine.

Molecular Properties

Compound Name2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;ethyl trifluoromethanesulfonate;piperidine
PubChem CID159230186
Molecular FormulaC138H140Br2ClF20N39O9S6
Molecular Weight3256.52 g/mol
Exact Mass3251.78
IUPAC Name2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;ethyl trifluoromethanesulfonate;piperidine
SMILESC1CCNCC1.CCOS(=O)(=O)C(F)(F)F.CCn1nc2c(C)cc(Br)nc2c1N(CC(F)(F)F)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCn1nc2c(C)cc(Br)nc2c1Nc1nc(-c2ccc(F)cc2)c(C#N)s1.CCn1nc2c(C)cc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2c1N(CC(F)(F)F)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCn1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)nc2c1N(CC(F)(F)F)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCn1nc2c(C)cc(N3CCNCC3)nc2c1N(CC(F)(F)F)c1nc(-c2ccc(F)cc2)c(C#N)s1.O=C(CCl)N1CC(O)C1
InChIInChI=1S/C30H31F4N9O2S.C30H32F4N8O2S.C25H24F4N8S.C21H15BrF4N6S.C19H14BrFN6S.C5H8ClNO2.C5H11N.C3H5F3O3S/c1-3-43-28(42(17-30(32,33)34)29-37-26(22(13-35)46-29)19-4-6-20(31)7-5-19)27-25(38-43)18(2)12-23(36-27)40-10-8-39(9-11-40)16-24(45)41-14-21(44)15-41;1-6-42-26(41(17-30(32,33)34)27-37-24(21(16-35)45-27)19-7-9-20(31)10-8-19)25-23(38-42)18(2)15-22(36-25)39-11-13-40(14-12-39)28(43)44-29(3,4)5;1-3-37-23(22-20(34-37)15(2)12-19(32-22)35-10-8-31-9-11-35)36(14-25(27,28)29)24-33-21(18(13-30)38-24)16-4-6-17(26)7-5-16;1-3-32-19(18-16(30-32)11(2)8-15(22)28-18)31(10-21(24,25)26)20-29-17(14(9-27)33-20)12-4-6-13(23)7-5-12;1-3-27-18(17-15(26-27)10(2)8-14(20)23-17)25-19-24-16(13(9-22)28-19)11-4-6-12(21)7-5-11;6-1-5(9)7-2-4(8)3-7;1-2-4-6-5-3-1;1-2-9-10(7,8)3(4,5)6/h4-7,12,21,44H,3,8-11,14-17H2,1-2H3;7-10,15H,6,11-14,17H2,1-5H3;4-7,12,31H,3,8-11,14H2,1-2H3;4-8H,3,10H2,1-2H3;4-8H,3H2,1-2H3,(H,24,25);4,8H,1-3H2;6H,1-5H2;2H2,1H3
InChIKeyKSUJUKGUCABYGC-UHFFFAOYSA-N
XLogP28.39
TPSA552.95 Ų
H-Bond Donors5
H-Bond Acceptors50
Rotatable Bonds32
Heavy Atoms215
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003256.52
LogP ≤ 528.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;ethyl trifluoromethanesulfonate;piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;ethyl trifluoromethanesulfonate;piperidine?
The IUPAC name of 2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;ethyl trifluoromethanesulfonate;piperidine (CID 159230186) is 2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;ethyl trifluoromethanesulfonate;piperidine.
What is the SMILES notation for 2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;ethyl trifluoromethanesulfonate;piperidine?
The canonical SMILES for 2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;ethyl trifluoromethanesulfonate;piperidine is C1CCNCC1.CCOS(=O)(=O)C(F)(F)F.CCn1nc2c(C)cc(Br)nc2c1N(CC(F)(F)F)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCn1nc2c(C)cc(Br)nc2c1Nc1nc(-c2ccc(F)cc2)c(C#N)s1.CCn1nc2c(C)cc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2c1N(CC(F)(F)F)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCn1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)nc2c1N(CC(F)(F)F)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCn1nc2c(C)cc(N3CCNCC3)nc2c1N(CC(F)(F)F)c1nc(-c2ccc(F)cc2)c(C#N)s1.O=C(CCl)N1CC(O)C1.
What is the InChIKey of 2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;ethyl trifluoromethanesulfonate;piperidine?
The InChIKey is KSUJUKGUCABYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F4N9O2S.C30H32F4N8O2S.C25H24F4N8S.C21H15BrF4N6S.C19H14BrFN6S.C5H8ClNO2.C5H11N.C3H5F3O3S/c1-3-43-28(42(17-30(32,33)34)29-37-26(22(13-35)46-29)19-4-6-20(31)7-5-19)27-25(38-43)18(2)12-23(36-27)40-10-8-39(9-11-40)16-24(45)41-14-21(44)15-41;1-6-42-26(41(17-30(32,33)34)27-37-24(21(16-35)45-27)19-7-9-20(31)10-8-19)25-23(38-42)18(2)15-22(36-25)39-11-13-40(14-12-39)28(43)44-29(3,4)5;1-3-37-23(22-20(34-37)15(2)12-19(32-22)35-10-8-31-9-11-35)36(14-25(27,28)29)24-33-21(18(13-30)38-24)16-4-6-17(26)7-5-16;1-3-32-19(18-16(30-32)11(2)8-15(22)28-18)31(10-21(24,25)26)20-29-17(14(9-27)33-20)12-4-6-13(23)7-5-12;1-3-27-18(17-15(26-27)10(2)8-14(20)23-17)25-19-24-16(13(9-22)28-19)11-4-6-12(21)7-5-11;6-1-5(9)7-2-4(8)3-7;1-2-4-6-5-3-1;1-2-9-10(7,8)3(4,5)6/h4-7,12,21,44H,3,8-11,14-17H2,1-2H3;7-10,15H,6,11-14,17H2,1-5H3;4-7,12,31H,3,8-11,14H2,1-2H3;4-8H,3,10H2,1-2H3;4-8H,3H2,1-2H3,(H,24,25);4,8H,1-3H2;6H,1-5H2;2H2,1H3.
What are the key properties of 2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;ethyl trifluoromethanesulfonate;piperidine?
2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;ethyl trifluoromethanesulfonate;piperidine has a molecular weight of 3256.52 g/mol, XLogP of 28.39, 32 rotatable bonds, 5 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(5-bromo-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[4,3-b]pyridin-3-yl)-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;ethyl trifluoromethanesulfonate;piperidine is sourced from PubChem (CID 159230186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).