1-[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-cyclohexylethanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-(4-ethylpiperidin-1-yl)methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-piperidin-1-ylmethanone;1-[6-(dimethylamino)-1-methylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;1-[1-methyl-6-(2-methylpropylamino)pyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;tris(2,2,2-trifluoroacetic acid)

C134H173F9N34O15 — CID 158108982

IUPAC1-[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-cyclohexylethanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-(4-ethylpiperidin-1-yl)methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-piperidin-1-ylmethanone;1-[6-(dimethylamino)-1-methylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;1-[1-methyl-6-(2-methylpropylamino)pyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;tris(2,2,2-trifluoroacetic acid)
SMILESCC(C)CNc1ccc2c(C(=O)Cc3cccnc3)nn(C)c2n1.CCC1CCN(C(=O)c2[nH]nc3nc(N4CCCCCC4)ccc23)CC1.CN(C)c1ccc2c(C(=O)Cc3cccnc3)nn(C)c2n1.C[C@@H]1CN(C(=O)c2[nH]nc3nc(N4CCCCCC4)ccc23)C[C@H]1O.O=C(CC1CCCCC1)c1[nH]nc2nc(N3CCCCCC3)ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1[nH]nc2nc(N3CCCCCC3)ccc12)N1CCCCC1.O=C(c1[nH]nc2nc(N3CCCCCC3)ccc12)N1CCC[C@H]1CO
InChIInChI=1S/C20H29N5O.C20H28N4O.2C18H25N5O2.C18H25N5O.C18H21N5O.C16H17N5O.3C2HF3O2/c1-2-15-9-13-25(14-10-15)20(26)18-16-7-8-17(21-19(16)23-22-18)24-11-5-3-4-6-12-24;25-17(14-15-8-4-3-5-9-15)19-16-10-11-18(21-20(16)23-22-19)24-12-6-1-2-7-13-24;1-12-10-23(11-14(12)24)18(25)16-13-6-7-15(19-17(13)21-20-16)22-8-4-2-3-5-9-22;24-12-13-6-5-11-23(13)18(25)16-14-7-8-15(19-17(14)21-20-16)22-9-3-1-2-4-10-22;24-18(23-12-6-3-7-13-23)16-14-8-9-15(19-17(14)21-20-16)22-10-4-1-2-5-11-22;1-12(2)10-20-16-7-6-14-17(22-23(3)18(14)21-16)15(24)9-13-5-4-8-19-11-13;1-20(2)14-7-6-12-15(19-21(3)16(12)18-14)13(22)9-11-5-4-8-17-10-11;3*3-2(4,5)1(6)7/h7-8,15H,2-6,9-14H2,1H3,(H,21,22,23);10-11,15H,1-9,12-14H2,(H,21,22,23);6-7,12,14,24H,2-5,8-11H2,1H3,(H,19,20,21);7-8,13,24H,1-6,9-12H2,(H,19,20,21);8-9H,1-7,10-13H2,(H,19,20,21);4-8,11-12H,9-10H2,1-3H3,(H,20,21);4-8,10H,9H2,1-3H3;3*(H,6,7)/t;;12-,14-;13-;;;;;;/m..10....../s1
InChIKeyBMFCOCXXCNBEMI-JCKPASGESA-N
MW2671.06 g/mol
LogP21.39
Rot. Bonds24

About 1-[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-cyclohexylethanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-(4-ethylpiperidin-1-yl)methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-piperidin-1-ylmethanone;1-[6-(dimethylamino)-1-methylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;1-[1-methyl-6-(2-methylpropylamino)pyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;tris(2,2,2-trifluoroacetic acid)

1-[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-cyclohexylethanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-(4-ethylpiperidin-1-yl)methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-piperidin-1-ylmethanone;1-[6-(dimethylamino)-1-methylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;1-[1-methyl-6-(2-methylpropylamino)pyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;tris(2,2,2-trifluoroacetic acid) (PubChem CID 158108982) has the molecular formula C134H173F9N34O15 and a molecular weight of 2671.06 g/mol. Its IUPAC name is 1-[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-cyclohexylethanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-(4-ethylpiperidin-1-yl)methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-piperidin-1-ylmethanone;1-[6-(dimethylamino)-1-methylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;1-[1-methyl-6-(2-methylpropylamino)pyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-cyclohexylethanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-(4-ethylpiperidin-1-yl)methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-piperidin-1-ylmethanone;1-[6-(dimethylamino)-1-methylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;1-[1-methyl-6-(2-methylpropylamino)pyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;tris(2,2,2-trifluoroacetic acid)
PubChem CID158108982
Molecular FormulaC134H173F9N34O15
Molecular Weight2671.06 g/mol
Exact Mass2669.37
IUPAC Name1-[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-cyclohexylethanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-(4-ethylpiperidin-1-yl)methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-piperidin-1-ylmethanone;1-[6-(dimethylamino)-1-methylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;1-[1-methyl-6-(2-methylpropylamino)pyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;tris(2,2,2-trifluoroacetic acid)
SMILESCC(C)CNc1ccc2c(C(=O)Cc3cccnc3)nn(C)c2n1.CCC1CCN(C(=O)c2[nH]nc3nc(N4CCCCCC4)ccc23)CC1.CN(C)c1ccc2c(C(=O)Cc3cccnc3)nn(C)c2n1.C[C@@H]1CN(C(=O)c2[nH]nc3nc(N4CCCCCC4)ccc23)C[C@H]1O.O=C(CC1CCCCC1)c1[nH]nc2nc(N3CCCCCC3)ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1[nH]nc2nc(N3CCCCCC3)ccc12)N1CCCCC1.O=C(c1[nH]nc2nc(N3CCCCCC3)ccc12)N1CCC[C@H]1CO
InChIInChI=1S/C20H29N5O.C20H28N4O.2C18H25N5O2.C18H25N5O.C18H21N5O.C16H17N5O.3C2HF3O2/c1-2-15-9-13-25(14-10-15)20(26)18-16-7-8-17(21-19(16)23-22-18)24-11-5-3-4-6-12-24;25-17(14-15-8-4-3-5-9-15)19-16-10-11-18(21-20(16)23-22-19)24-12-6-1-2-7-13-24;1-12-10-23(11-14(12)24)18(25)16-13-6-7-15(19-17(13)21-20-16)22-8-4-2-3-5-9-22;24-12-13-6-5-11-23(13)18(25)16-14-7-8-15(19-17(14)21-20-16)22-9-3-1-2-4-10-22;24-18(23-12-6-3-7-13-23)16-14-8-9-15(19-17(14)21-20-16)22-10-4-1-2-5-11-22;1-12(2)10-20-16-7-6-14-17(22-23(3)18(14)21-16)15(24)9-13-5-4-8-19-11-13;1-20(2)14-7-6-12-15(19-21(3)16(12)18-14)13(22)9-11-5-4-8-17-10-11;3*3-2(4,5)1(6)7/h7-8,15H,2-6,9-14H2,1H3,(H,21,22,23);10-11,15H,1-9,12-14H2,(H,21,22,23);6-7,12,14,24H,2-5,8-11H2,1H3,(H,19,20,21);7-8,13,24H,1-6,9-12H2,(H,19,20,21);8-9H,1-7,10-13H2,(H,19,20,21);4-8,11-12H,9-10H2,1-3H3,(H,20,21);4-8,10H,9H2,1-3H3;3*(H,6,7)/t;;12-,14-;13-;;;;;;/m..10....../s1
InChIKeyBMFCOCXXCNBEMI-JCKPASGESA-N
XLogP21.39
TPSA611.33 Ų
H-Bond Donors11
H-Bond Acceptors37
Rotatable Bonds24
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002671.06
LogP ≤ 521.39
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1037

Analyze 1-[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-cyclohexylethanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-(4-ethylpiperidin-1-yl)methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-piperidin-1-ylmethanone;1-[6-(dimethylamino)-1-methylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;1-[1-methyl-6-(2-methylpropylamino)pyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;tris(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

[3-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone;[3-[6-methyl-4-(1-methylpyrazol-3-yl)-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone;[3-[6-methyl-4-(1-phenylpyrazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone;[3-[6-methyl-4-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone;[3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone;[3-[6-methyl-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 157283348
3-[6-[3-[[dimethyl(oxo)-lambda6-sulfanylidene]amino]-5-methylpiperidin-1-yl]pyrimidin-4-yl]imidazo[1,2-b]pyridazine-6-carboxamide;3-[6-[2,5-dimethyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-b]pyridazine-6-carboxamide;2,5-dimethyl-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide;2,5-dimethyl-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxylic acid;3-[6-[3-(1H-imidazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine
CID 157702928
tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-1,4-diazepane-1-carboxylate;cyclohexyl-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]methanone;[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-[(2S)-oxolan-2-yl]methanone;[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 157787832
6-(azepan-1-yl)-1-methyl-N-pyridin-2-ylpyrazolo[5,4-b]pyridine-3-carboxamide;6-(azepan-1-yl)-1-methyl-N-pyridin-3-ylpyrazolo[5,4-b]pyridine-3-carboxamide;2,4-difluoro-3-methyl-N-(1-methyl-6-pyrrolidin-1-ylpyrazolo[5,4-b]pyridin-3-yl)benzamide;methane;N-[1-[(4-methylphenyl)methyl]-6-pyrrolidin-1-ylpyrazolo[5,4-b]pyridin-3-yl]oxane-4-carboxamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 158218499
tert-butyl N-[1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidin-4-yl]-N-methylcarbamate;ethyl (2R,3R)-1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperidine-3-carboxylate;ethyl (2R,3S)-1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperidine-3-carboxylate;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[2-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 158295166
cis-(1R,2S)-2-[[4-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorobutan-2-yl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;(3S)-4-hydroxy-1-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]-3-methylbutan-1-one;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(oxetan-3-yl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide
CID 158433871
CID 158475993
CID 158475993
5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(2-methylpyrimidin-5-yl)-1H-indazole-3-carboxamide;5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2-methylpyrimidin-5-yl)-1H-indazole-3-carboxamide;5-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-pyridin-4-yl-1H-indazole-3-carboxamide;N-(2-methylpyrimidin-5-yl)-5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide
CID 158489878
(9S)-5-(2-cyclopropylacetyl)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-3-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 158654019
CID 158790164
CID 158790164
1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-3-methylbutan-1-one;1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-phenylethanone;[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-phenylmethanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-4-(1H-imidazole-2-carbonyl)-3-methylpiperazin-1-yl]methanone
CID 159033175
tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;bis(1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]-2,2-dimethylpropan-1-amine);molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol
CID 159099310

Frequently Asked Questions

What is the IUPAC name of 1-[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-cyclohexylethanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-(4-ethylpiperidin-1-yl)methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-piperidin-1-ylmethanone;1-[6-(dimethylamino)-1-methylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;1-[1-methyl-6-(2-methylpropylamino)pyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-cyclohexylethanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-(4-ethylpiperidin-1-yl)methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-piperidin-1-ylmethanone;1-[6-(dimethylamino)-1-methylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;1-[1-methyl-6-(2-methylpropylamino)pyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;tris(2,2,2-trifluoroacetic acid) (CID 158108982) is 1-[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-cyclohexylethanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-(4-ethylpiperidin-1-yl)methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-piperidin-1-ylmethanone;1-[6-(dimethylamino)-1-methylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;1-[1-methyl-6-(2-methylpropylamino)pyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-cyclohexylethanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-(4-ethylpiperidin-1-yl)methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-piperidin-1-ylmethanone;1-[6-(dimethylamino)-1-methylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;1-[1-methyl-6-(2-methylpropylamino)pyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-cyclohexylethanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-(4-ethylpiperidin-1-yl)methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-piperidin-1-ylmethanone;1-[6-(dimethylamino)-1-methylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;1-[1-methyl-6-(2-methylpropylamino)pyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;tris(2,2,2-trifluoroacetic acid) is CC(C)CNc1ccc2c(C(=O)Cc3cccnc3)nn(C)c2n1.CCC1CCN(C(=O)c2[nH]nc3nc(N4CCCCCC4)ccc23)CC1.CN(C)c1ccc2c(C(=O)Cc3cccnc3)nn(C)c2n1.C[C@@H]1CN(C(=O)c2[nH]nc3nc(N4CCCCCC4)ccc23)C[C@H]1O.O=C(CC1CCCCC1)c1[nH]nc2nc(N3CCCCCC3)ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1[nH]nc2nc(N3CCCCCC3)ccc12)N1CCCCC1.O=C(c1[nH]nc2nc(N3CCCCCC3)ccc12)N1CCC[C@H]1CO.
What is the InChIKey of 1-[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-cyclohexylethanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-(4-ethylpiperidin-1-yl)methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-piperidin-1-ylmethanone;1-[6-(dimethylamino)-1-methylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;1-[1-methyl-6-(2-methylpropylamino)pyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is BMFCOCXXCNBEMI-JCKPASGESA-N. The full InChI is InChI=1S/C20H29N5O.C20H28N4O.2C18H25N5O2.C18H25N5O.C18H21N5O.C16H17N5O.3C2HF3O2/c1-2-15-9-13-25(14-10-15)20(26)18-16-7-8-17(21-19(16)23-22-18)24-11-5-3-4-6-12-24;25-17(14-15-8-4-3-5-9-15)19-16-10-11-18(21-20(16)23-22-19)24-12-6-1-2-7-13-24;1-12-10-23(11-14(12)24)18(25)16-13-6-7-15(19-17(13)21-20-16)22-8-4-2-3-5-9-22;24-12-13-6-5-11-23(13)18(25)16-14-7-8-15(19-17(14)21-20-16)22-9-3-1-2-4-10-22;24-18(23-12-6-3-7-13-23)16-14-8-9-15(19-17(14)21-20-16)22-10-4-1-2-5-11-22;1-12(2)10-20-16-7-6-14-17(22-23(3)18(14)21-16)15(24)9-13-5-4-8-19-11-13;1-20(2)14-7-6-12-15(19-21(3)16(12)18-14)13(22)9-11-5-4-8-17-10-11;3*3-2(4,5)1(6)7/h7-8,15H,2-6,9-14H2,1H3,(H,21,22,23);10-11,15H,1-9,12-14H2,(H,21,22,23);6-7,12,14,24H,2-5,8-11H2,1H3,(H,19,20,21);7-8,13,24H,1-6,9-12H2,(H,19,20,21);8-9H,1-7,10-13H2,(H,19,20,21);4-8,11-12H,9-10H2,1-3H3,(H,20,21);4-8,10H,9H2,1-3H3;3*(H,6,7)/t;;12-,14-;13-;;;;;;/m..10....../s1.
What are the key properties of 1-[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-cyclohexylethanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-(4-ethylpiperidin-1-yl)methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-piperidin-1-ylmethanone;1-[6-(dimethylamino)-1-methylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;1-[1-methyl-6-(2-methylpropylamino)pyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;tris(2,2,2-trifluoroacetic acid)?
1-[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-cyclohexylethanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-(4-ethylpiperidin-1-yl)methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-piperidin-1-ylmethanone;1-[6-(dimethylamino)-1-methylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;1-[1-methyl-6-(2-methylpropylamino)pyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 2671.06 g/mol, XLogP of 21.39, 24 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-cyclohexylethanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-(4-ethylpiperidin-1-yl)methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone;[6-(azepan-1-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-piperidin-1-ylmethanone;1-[6-(dimethylamino)-1-methylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;1-[1-methyl-6-(2-methylpropylamino)pyrazolo[5,4-b]pyridin-3-yl]-2-pyridin-3-ylethanone;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158108982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).