4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione;3-[4-[1-[[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;4-[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[1-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione

C170H183F6N23O19 — CID 164987009

IUPAC4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione;3-[4-[1-[[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;4-[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[1-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCc2cc(CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)ccc21.COc1cc(-c2cn(C)c(=O)c3c2C=NC3)cc(OC)c1CN1CCc2c(CC3CCN(c4ccc(NC5CCC(=O)CC5=O)cc4F)CC3)cccc2C1.COc1cc(-c2cn(C)c(=O)c3c2C=NC3)cc(OC)c1CN1CCn2c(CN3CCC(c4ccc(NC5CCC(=O)CC5=O)cc4)CC3)ccc2C1.Cn1cc(-c2ccc(CN3CCc4c(cccc4CN4CCC(c5ccc(NC6CCC(=O)CC6=O)cc5)C(F)(F)C4)C3)c(OC(F)(F)F)c2)c2c(c1=O)CN=C2
InChIInChI=1S/C44H48FN5O5.C43H42F5N5O4.C42H48N6O5.C41H45N7O5/c1-48-25-36(34-22-46-23-35(34)44(48)53)30-18-42(54-2)37(43(19-30)55-3)26-49-14-13-33-28(5-4-6-29(33)24-49)17-27-11-15-50(16-12-27)40-10-7-31(20-38(40)45)47-39-9-8-32(51)21-41(39)52;1-51-24-36(34-19-49-20-35(34)41(51)56)27-5-6-30(40(17-27)57-43(46,47)48)23-52-15-13-33-28(21-52)3-2-4-29(33)22-53-16-14-37(42(44,45)25-53)26-7-9-31(10-8-26)50-38-12-11-32(54)18-39(38)55;1-45-25-36(34-21-43-22-35(34)42(45)51)29-18-40(52-2)37(41(19-29)53-3)26-47-16-17-48-31(8-9-32(48)24-47)23-46-14-12-28(13-15-46)27-4-6-30(7-5-27)44-38-11-10-33(49)20-39(38)50;1-46-23-32(31-21-42-45-39(31)41(46)51)29-19-36(52-2)33(37(20-29)53-3)24-48-17-14-28-18-25(4-10-35(28)48)22-47-15-12-27(13-16-47)26-5-7-30(8-6-26)43-34-9-11-38(49)44-40(34)50/h4-7,10,18-20,22,25,27,39,47H,8-9,11-17,21,23-24,26H2,1-3H3;2-10,17,19,24,37-38,50H,11-16,18,20-23,25H2,1H3;4-9,18-19,21,25,28,38,44H,10-17,20,22-24,26H2,1-3H3;4-8,10,18-21,23,27,34,43H,9,11-17,22,24H2,1-3H3,(H,42,45)(H,44,49,50)
InChIKeyGHPNKDBGXYRRNG-UHFFFAOYSA-N
MW2966.46 g/mol
LogP23.84
Rot. Bonds39

About 4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione;3-[4-[1-[[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;4-[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[1-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione

4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione;3-[4-[1-[[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;4-[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[1-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione (PubChem CID 164987009) has the molecular formula C170H183F6N23O19 and a molecular weight of 2966.46 g/mol. Its IUPAC name is 4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione;3-[4-[1-[[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;4-[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[1-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione;3-[4-[1-[[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;4-[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[1-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione
PubChem CID164987009
Molecular FormulaC170H183F6N23O19
Molecular Weight2966.46 g/mol
Exact Mass2964.40
IUPAC Name4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione;3-[4-[1-[[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;4-[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[1-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCc2cc(CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)ccc21.COc1cc(-c2cn(C)c(=O)c3c2C=NC3)cc(OC)c1CN1CCc2c(CC3CCN(c4ccc(NC5CCC(=O)CC5=O)cc4F)CC3)cccc2C1.COc1cc(-c2cn(C)c(=O)c3c2C=NC3)cc(OC)c1CN1CCn2c(CN3CCC(c4ccc(NC5CCC(=O)CC5=O)cc4)CC3)ccc2C1.Cn1cc(-c2ccc(CN3CCc4c(cccc4CN4CCC(c5ccc(NC6CCC(=O)CC6=O)cc5)C(F)(F)C4)C3)c(OC(F)(F)F)c2)c2c(c1=O)CN=C2
InChIInChI=1S/C44H48FN5O5.C43H42F5N5O4.C42H48N6O5.C41H45N7O5/c1-48-25-36(34-22-46-23-35(34)44(48)53)30-18-42(54-2)37(43(19-30)55-3)26-49-14-13-33-28(5-4-6-29(33)24-49)17-27-11-15-50(16-12-27)40-10-7-31(20-38(40)45)47-39-9-8-32(51)21-41(39)52;1-51-24-36(34-19-49-20-35(34)41(51)56)27-5-6-30(40(17-27)57-43(46,47)48)23-52-15-13-33-28(21-52)3-2-4-29(33)22-53-16-14-37(42(44,45)25-53)26-7-9-31(10-8-26)50-38-12-11-32(54)18-39(38)55;1-45-25-36(34-21-43-22-35(34)42(45)51)29-18-40(52-2)37(41(19-29)53-3)26-47-16-17-48-31(8-9-32(48)24-47)23-46-14-12-28(13-15-46)27-4-6-30(7-5-27)44-38-11-10-33(49)20-39(38)50;1-46-23-32(31-21-42-45-39(31)41(46)51)29-19-36(52-2)33(37(20-29)53-3)24-48-17-14-28-18-25(4-10-35(28)48)22-47-15-12-27(13-16-47)26-5-7-30(8-6-26)43-34-9-11-38(49)44-40(34)50/h4-7,10,18-20,22,25,27,39,47H,8-9,11-17,21,23-24,26H2,1-3H3;2-10,17,19,24,37-38,50H,11-16,18,20-23,25H2,1H3;4-9,18-19,21,25,28,38,44H,10-17,20,22-24,26H2,1-3H3;4-8,10,18-21,23,27,34,43H,9,11-17,22,24H2,1-3H3,(H,42,45)(H,44,49,50)
InChIKeyGHPNKDBGXYRRNG-UHFFFAOYSA-N
XLogP23.84
TPSA445.93 Ų
H-Bond Donors6
H-Bond Acceptors40
Rotatable Bonds39
Heavy Atoms218
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002966.46
LogP ≤ 523.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione;3-[4-[1-[[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;4-[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[1-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione;3-[4-[1-[[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;4-[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[1-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione?
The IUPAC name of 4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione;3-[4-[1-[[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;4-[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[1-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione (CID 164987009) is 4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione;3-[4-[1-[[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;4-[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[1-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione.
What is the SMILES notation for 4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione;3-[4-[1-[[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;4-[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[1-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione?
The canonical SMILES for 4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione;3-[4-[1-[[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;4-[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[1-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCc2cc(CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)ccc21.COc1cc(-c2cn(C)c(=O)c3c2C=NC3)cc(OC)c1CN1CCc2c(CC3CCN(c4ccc(NC5CCC(=O)CC5=O)cc4F)CC3)cccc2C1.COc1cc(-c2cn(C)c(=O)c3c2C=NC3)cc(OC)c1CN1CCn2c(CN3CCC(c4ccc(NC5CCC(=O)CC5=O)cc4)CC3)ccc2C1.Cn1cc(-c2ccc(CN3CCc4c(cccc4CN4CCC(c5ccc(NC6CCC(=O)CC6=O)cc5)C(F)(F)C4)C3)c(OC(F)(F)F)c2)c2c(c1=O)CN=C2.
What is the InChIKey of 4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione;3-[4-[1-[[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;4-[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[1-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione?
The InChIKey is GHPNKDBGXYRRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48FN5O5.C43H42F5N5O4.C42H48N6O5.C41H45N7O5/c1-48-25-36(34-22-46-23-35(34)44(48)53)30-18-42(54-2)37(43(19-30)55-3)26-49-14-13-33-28(5-4-6-29(33)24-49)17-27-11-15-50(16-12-27)40-10-7-31(20-38(40)45)47-39-9-8-32(51)21-41(39)52;1-51-24-36(34-19-49-20-35(34)41(51)56)27-5-6-30(40(17-27)57-43(46,47)48)23-52-15-13-33-28(21-52)3-2-4-29(33)22-53-16-14-37(42(44,45)25-53)26-7-9-31(10-8-26)50-38-12-11-32(54)18-39(38)55;1-45-25-36(34-21-43-22-35(34)42(45)51)29-18-40(52-2)37(41(19-29)53-3)26-47-16-17-48-31(8-9-32(48)24-47)23-46-14-12-28(13-15-46)27-4-6-30(7-5-27)44-38-11-10-33(49)20-39(38)50;1-46-23-32(31-21-42-45-39(31)41(46)51)29-19-36(52-2)33(37(20-29)53-3)24-48-17-14-28-18-25(4-10-35(28)48)22-47-15-12-27(13-16-47)26-5-7-30(8-6-26)43-34-9-11-38(49)44-40(34)50/h4-7,10,18-20,22,25,27,39,47H,8-9,11-17,21,23-24,26H2,1-3H3;2-10,17,19,24,37-38,50H,11-16,18,20-23,25H2,1H3;4-9,18-19,21,25,28,38,44H,10-17,20,22-24,26H2,1-3H3;4-8,10,18-21,23,27,34,43H,9,11-17,22,24H2,1-3H3,(H,42,45)(H,44,49,50).
What are the key properties of 4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione;3-[4-[1-[[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;4-[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[1-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione?
4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione;3-[4-[1-[[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;4-[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[1-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione has a molecular weight of 2966.46 g/mol, XLogP of 23.84, 39 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione;3-[4-[1-[[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;4-[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[1-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione is sourced from PubChem (CID 164987009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).