tert-butyl N-[5-fluoro-2-[2-[1-(2-morpholin-4-ylethyl)indazol-5-yl]-2-oxoethyl]phenyl]carbamate;4-(2-chloroethyl)morpholine;methyl 1H-isoindole-5-carboxylate;methyl 1-(2-morpholin-4-ylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;1-(2-morpholin-4-ylethyl)indazole-5-carboxylic acid

C70H87ClFN13O13 — CID 158270106

IUPACtert-butyl N-[5-fluoro-2-[2-[1-(2-morpholin-4-ylethyl)indazol-5-yl]-2-oxoethyl]phenyl]carbamate;4-(2-chloroethyl)morpholine;methyl 1H-isoindole-5-carboxylate;methyl 1-(2-morpholin-4-ylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;1-(2-morpholin-4-ylethyl)indazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cc(F)ccc1CC(=O)c1ccc2c(cnn2CCN2CCOCC2)c1.COC(=O)c1ccc2c(c1)C=NC2.COC(=O)c1cnc2c(cnn2CCN2CCOCC2)c1.ClCCN1CCOCC1.O=C(O)c1ccc2c(cnn2CCN2CCOCC2)c1
InChIInChI=1S/C26H31FN4O4.C14H18N4O3.C14H17N3O3.C10H9NO2.C6H12ClNO/c1-26(2,3)35-25(33)29-22-16-21(27)6-4-18(22)15-24(32)19-5-7-23-20(14-19)17-28-31(23)9-8-30-10-12-34-13-11-30;1-20-14(19)12-8-11-10-16-18(13(11)15-9-12)3-2-17-4-6-21-7-5-17;18-14(19)11-1-2-13-12(9-11)10-15-17(13)4-3-16-5-7-20-8-6-16;1-13-10(12)7-2-3-8-5-11-6-9(8)4-7;7-1-2-8-3-5-9-6-4-8/h4-7,14,16-17H,8-13,15H2,1-3H3,(H,29,33);8-10H,2-7H2,1H3;1-2,9-10H,3-8H2,(H,18,19);2-4,6H,5H2,1H3;1-6H2
InChIKeyGIXQQKHMZAODTE-UHFFFAOYSA-N
MW1372.99 g/mol
LogP7.86
Rot. Bonds18

About tert-butyl N-[5-fluoro-2-[2-[1-(2-morpholin-4-ylethyl)indazol-5-yl]-2-oxoethyl]phenyl]carbamate;4-(2-chloroethyl)morpholine;methyl 1H-isoindole-5-carboxylate;methyl 1-(2-morpholin-4-ylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;1-(2-morpholin-4-ylethyl)indazole-5-carboxylic acid

tert-butyl N-[5-fluoro-2-[2-[1-(2-morpholin-4-ylethyl)indazol-5-yl]-2-oxoethyl]phenyl]carbamate;4-(2-chloroethyl)morpholine;methyl 1H-isoindole-5-carboxylate;methyl 1-(2-morpholin-4-ylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;1-(2-morpholin-4-ylethyl)indazole-5-carboxylic acid (PubChem CID 158270106) has the molecular formula C70H87ClFN13O13 and a molecular weight of 1372.99 g/mol. Its IUPAC name is tert-butyl N-[5-fluoro-2-[2-[1-(2-morpholin-4-ylethyl)indazol-5-yl]-2-oxoethyl]phenyl]carbamate;4-(2-chloroethyl)morpholine;methyl 1H-isoindole-5-carboxylate;methyl 1-(2-morpholin-4-ylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;1-(2-morpholin-4-ylethyl)indazole-5-carboxylic acid.

Molecular Properties

Compound Nametert-butyl N-[5-fluoro-2-[2-[1-(2-morpholin-4-ylethyl)indazol-5-yl]-2-oxoethyl]phenyl]carbamate;4-(2-chloroethyl)morpholine;methyl 1H-isoindole-5-carboxylate;methyl 1-(2-morpholin-4-ylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;1-(2-morpholin-4-ylethyl)indazole-5-carboxylic acid
PubChem CID158270106
Molecular FormulaC70H87ClFN13O13
Molecular Weight1372.99 g/mol
Exact Mass1371.62
IUPAC Nametert-butyl N-[5-fluoro-2-[2-[1-(2-morpholin-4-ylethyl)indazol-5-yl]-2-oxoethyl]phenyl]carbamate;4-(2-chloroethyl)morpholine;methyl 1H-isoindole-5-carboxylate;methyl 1-(2-morpholin-4-ylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;1-(2-morpholin-4-ylethyl)indazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cc(F)ccc1CC(=O)c1ccc2c(cnn2CCN2CCOCC2)c1.COC(=O)c1ccc2c(c1)C=NC2.COC(=O)c1cnc2c(cnn2CCN2CCOCC2)c1.ClCCN1CCOCC1.O=C(O)c1ccc2c(cnn2CCN2CCOCC2)c1
InChIInChI=1S/C26H31FN4O4.C14H18N4O3.C14H17N3O3.C10H9NO2.C6H12ClNO/c1-26(2,3)35-25(33)29-22-16-21(27)6-4-18(22)15-24(32)19-5-7-23-20(14-19)17-28-31(23)9-8-30-10-12-34-13-11-30;1-20-14(19)12-8-11-10-16-18(13(11)15-9-12)3-2-17-4-6-21-7-5-17;18-14(19)11-1-2-13-12(9-11)10-15-17(13)4-3-16-5-7-20-8-6-16;1-13-10(12)7-2-3-8-5-11-6-9(8)4-7;7-1-2-8-3-5-9-6-4-8/h4-7,14,16-17H,8-13,15H2,1-3H3,(H,29,33);8-10H,2-7H2,1H3;1-2,9-10H,3-8H2,(H,18,19);2-4,6H,5H2,1H3;1-6H2
InChIKeyGIXQQKHMZAODTE-UHFFFAOYSA-N
XLogP7.86
TPSA273.89 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001372.99
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-fluoro-2-[2-[1-(2-morpholin-4-ylethyl)indazol-5-yl]-2-oxoethyl]phenyl]carbamate;4-(2-chloroethyl)morpholine;methyl 1H-isoindole-5-carboxylate;methyl 1-(2-morpholin-4-ylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;1-(2-morpholin-4-ylethyl)indazole-5-carboxylic acid with MolForge

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Related Compounds

ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylate;N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 157212075
ethyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cycloheptene-1-carboxylate;N-[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-2-yl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-imidazol-1-yl-N-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyridazine-3-carboxamide;methyl 5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1H-indazole-6-carboxylate;methyl 4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylpyrazole-3-carboxylate
CID 162292117
ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylate;N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-imidazol-1-yl-N-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-pyridinyl]pyridazine-3-carboxamide;methyl 5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1H-indazole-6-carboxylate;methyl 4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylpyrazole-3-carboxylate;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 162292175
4-[[8-[3-[6-[2-(4-Carboxyanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propyl]morpholin-2-yl]-5-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 162586790
N-[2-[4-(2-hydroxypropan-2-yl)cyclohexyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-2-[4-[2-[4-(2-hydroxypropan-2-yl)cyclohexyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]morpholin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 156299484
Tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoate;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid
CID 157116867
5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-3-carboxylic acid;5-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-3,5-dicarboxamide;pyridine-3,5-dicarboxylic acid
CID 157123311
6-Tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;[6-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]-3-pyridinyl]-morpholin-4-ylmethanone
CID 157154580
4-[6-[4-[4-[(2-Methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid
CID 157271598
5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-2,6-dicarboxamide;pyridine-2,6-dicarboxylic acid
CID 157608080
5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methoxycarbonyl]-2,4,5,6-tetrafluorobenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2,4,5,6-tetrafluoro-1-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;2,4,5,6-tetrafluorobenzene-1,3-dicarboxylic acid
CID 157613381
5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methoxycarbonyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;5-methylbenzene-1,3-dicarboxylic acid
CID 158474569

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-fluoro-2-[2-[1-(2-morpholin-4-ylethyl)indazol-5-yl]-2-oxoethyl]phenyl]carbamate;4-(2-chloroethyl)morpholine;methyl 1H-isoindole-5-carboxylate;methyl 1-(2-morpholin-4-ylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;1-(2-morpholin-4-ylethyl)indazole-5-carboxylic acid?
The IUPAC name of tert-butyl N-[5-fluoro-2-[2-[1-(2-morpholin-4-ylethyl)indazol-5-yl]-2-oxoethyl]phenyl]carbamate;4-(2-chloroethyl)morpholine;methyl 1H-isoindole-5-carboxylate;methyl 1-(2-morpholin-4-ylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;1-(2-morpholin-4-ylethyl)indazole-5-carboxylic acid (CID 158270106) is tert-butyl N-[5-fluoro-2-[2-[1-(2-morpholin-4-ylethyl)indazol-5-yl]-2-oxoethyl]phenyl]carbamate;4-(2-chloroethyl)morpholine;methyl 1H-isoindole-5-carboxylate;methyl 1-(2-morpholin-4-ylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;1-(2-morpholin-4-ylethyl)indazole-5-carboxylic acid.
What is the SMILES notation for tert-butyl N-[5-fluoro-2-[2-[1-(2-morpholin-4-ylethyl)indazol-5-yl]-2-oxoethyl]phenyl]carbamate;4-(2-chloroethyl)morpholine;methyl 1H-isoindole-5-carboxylate;methyl 1-(2-morpholin-4-ylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;1-(2-morpholin-4-ylethyl)indazole-5-carboxylic acid?
The canonical SMILES for tert-butyl N-[5-fluoro-2-[2-[1-(2-morpholin-4-ylethyl)indazol-5-yl]-2-oxoethyl]phenyl]carbamate;4-(2-chloroethyl)morpholine;methyl 1H-isoindole-5-carboxylate;methyl 1-(2-morpholin-4-ylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;1-(2-morpholin-4-ylethyl)indazole-5-carboxylic acid is CC(C)(C)OC(=O)Nc1cc(F)ccc1CC(=O)c1ccc2c(cnn2CCN2CCOCC2)c1.COC(=O)c1ccc2c(c1)C=NC2.COC(=O)c1cnc2c(cnn2CCN2CCOCC2)c1.ClCCN1CCOCC1.O=C(O)c1ccc2c(cnn2CCN2CCOCC2)c1.
What is the InChIKey of tert-butyl N-[5-fluoro-2-[2-[1-(2-morpholin-4-ylethyl)indazol-5-yl]-2-oxoethyl]phenyl]carbamate;4-(2-chloroethyl)morpholine;methyl 1H-isoindole-5-carboxylate;methyl 1-(2-morpholin-4-ylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;1-(2-morpholin-4-ylethyl)indazole-5-carboxylic acid?
The InChIKey is GIXQQKHMZAODTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O4.C14H18N4O3.C14H17N3O3.C10H9NO2.C6H12ClNO/c1-26(2,3)35-25(33)29-22-16-21(27)6-4-18(22)15-24(32)19-5-7-23-20(14-19)17-28-31(23)9-8-30-10-12-34-13-11-30;1-20-14(19)12-8-11-10-16-18(13(11)15-9-12)3-2-17-4-6-21-7-5-17;18-14(19)11-1-2-13-12(9-11)10-15-17(13)4-3-16-5-7-20-8-6-16;1-13-10(12)7-2-3-8-5-11-6-9(8)4-7;7-1-2-8-3-5-9-6-4-8/h4-7,14,16-17H,8-13,15H2,1-3H3,(H,29,33);8-10H,2-7H2,1H3;1-2,9-10H,3-8H2,(H,18,19);2-4,6H,5H2,1H3;1-6H2.
What are the key properties of tert-butyl N-[5-fluoro-2-[2-[1-(2-morpholin-4-ylethyl)indazol-5-yl]-2-oxoethyl]phenyl]carbamate;4-(2-chloroethyl)morpholine;methyl 1H-isoindole-5-carboxylate;methyl 1-(2-morpholin-4-ylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;1-(2-morpholin-4-ylethyl)indazole-5-carboxylic acid?
tert-butyl N-[5-fluoro-2-[2-[1-(2-morpholin-4-ylethyl)indazol-5-yl]-2-oxoethyl]phenyl]carbamate;4-(2-chloroethyl)morpholine;methyl 1H-isoindole-5-carboxylate;methyl 1-(2-morpholin-4-ylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;1-(2-morpholin-4-ylethyl)indazole-5-carboxylic acid has a molecular weight of 1372.99 g/mol, XLogP of 7.86, 18 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-fluoro-2-[2-[1-(2-morpholin-4-ylethyl)indazol-5-yl]-2-oxoethyl]phenyl]carbamate;4-(2-chloroethyl)morpholine;methyl 1H-isoindole-5-carboxylate;methyl 1-(2-morpholin-4-ylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;1-(2-morpholin-4-ylethyl)indazole-5-carboxylic acid is sourced from PubChem (CID 158270106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).