3-deuterio-3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-deuterio-3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,3,4,4,5-pentadeuterio-5-[6-[[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,4,4,5-tetradeuterio-3-[2-oxo-6-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione

C183H189F9N30O21 — CID 167688863

IUPAC3-deuterio-3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-deuterio-3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,3,4,4,5-pentadeuterio-5-[6-[[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,4,4,5-tetradeuterio-3-[2-oxo-6-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione
SMILES[2H]C([2H])(c1cnn(C2CCN(C(=O)C3(C(F)(F)F)CC3)CC2)c1)c1ccc2c3c(cccc13)C(=O)N2C1([2H])CCC(=O)NC1=O.[2H]C([2H])(c1cnn(C2CCN(C(=O)C3(C(F)(F)F)CC3)CC2)c1)c1ccc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O.[2H]C([2H])(c1cnn(C2CCN(CC3(C)CCC3)CC2)c1)c1ccc2c3c(cccc13)C(=O)N2C1([2H])CCC(=O)NC1=O.[2H]C([2H])(c1cnn(C2CCN(CC3(C)CCC3)CC2)c1)c1ccc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O.[2H]C1([2H])C(=O)NC(=O)C([2H])(N2C(=O)c3cccc4c(Cc5cnn(C6CCN(CC7(C)CCC7)CC6)c5)ccc2c34)C1([2H])[2H].[2H]C1C(=O)NC(=O)C([2H])(N2C(=O)c3cccc4c(Cc5cnn(C6CCN(C(=O)C7(C(F)(F)F)CC7)CC6)c5)ccc2c34)C1([2H])[2H]
InChIInChI=1S/3C31H35N5O3.3C30H28F3N5O4/c3*1-31(12-3-13-31)19-34-14-10-22(11-15-34)35-18-20(17-32-35)16-21-6-7-25-28-23(21)4-2-5-24(28)30(39)36(25)26-8-9-27(37)33-29(26)38;3*31-30(32,33)29(10-11-29)28(42)36-12-8-19(9-13-36)37-16-17(15-34-37)14-18-4-5-22-25-20(18)2-1-3-21(25)27(41)38(22)23-6-7-24(39)35-26(23)40/h3*2,4-7,17-18,22,26H,3,8-16,19H2,1H3,(H,33,37,38);3*1-5,15-16,19,23H,6-14H2,(H,35,39,40)/i8D2,9D2,26D;16D2,26D;16D2;6D2,7D,23D;14D2,23D;14D2
InChIKeyWPVAZGLQCBISDP-ASNURZALSA-N
MW3334.81 g/mol
LogP24.35
Rot. Bonds33

About 3-deuterio-3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-deuterio-3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,3,4,4,5-pentadeuterio-5-[6-[[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,4,4,5-tetradeuterio-3-[2-oxo-6-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione

3-deuterio-3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-deuterio-3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,3,4,4,5-pentadeuterio-5-[6-[[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,4,4,5-tetradeuterio-3-[2-oxo-6-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 167688863) has the molecular formula C183H189F9N30O21 and a molecular weight of 3334.81 g/mol. Its IUPAC name is 3-deuterio-3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-deuterio-3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,3,4,4,5-pentadeuterio-5-[6-[[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,4,4,5-tetradeuterio-3-[2-oxo-6-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-deuterio-3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-deuterio-3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,3,4,4,5-pentadeuterio-5-[6-[[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,4,4,5-tetradeuterio-3-[2-oxo-6-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione
PubChem CID167688863
Molecular FormulaC183H189F9N30O21
Molecular Weight3334.81 g/mol
Exact Mass3332.57
IUPAC Name3-deuterio-3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-deuterio-3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,3,4,4,5-pentadeuterio-5-[6-[[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,4,4,5-tetradeuterio-3-[2-oxo-6-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione
SMILES[2H]C([2H])(c1cnn(C2CCN(C(=O)C3(C(F)(F)F)CC3)CC2)c1)c1ccc2c3c(cccc13)C(=O)N2C1([2H])CCC(=O)NC1=O.[2H]C([2H])(c1cnn(C2CCN(C(=O)C3(C(F)(F)F)CC3)CC2)c1)c1ccc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O.[2H]C([2H])(c1cnn(C2CCN(CC3(C)CCC3)CC2)c1)c1ccc2c3c(cccc13)C(=O)N2C1([2H])CCC(=O)NC1=O.[2H]C([2H])(c1cnn(C2CCN(CC3(C)CCC3)CC2)c1)c1ccc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O.[2H]C1([2H])C(=O)NC(=O)C([2H])(N2C(=O)c3cccc4c(Cc5cnn(C6CCN(CC7(C)CCC7)CC6)c5)ccc2c34)C1([2H])[2H].[2H]C1C(=O)NC(=O)C([2H])(N2C(=O)c3cccc4c(Cc5cnn(C6CCN(C(=O)C7(C(F)(F)F)CC7)CC6)c5)ccc2c34)C1([2H])[2H]
InChIInChI=1S/3C31H35N5O3.3C30H28F3N5O4/c3*1-31(12-3-13-31)19-34-14-10-22(11-15-34)35-18-20(17-32-35)16-21-6-7-25-28-23(21)4-2-5-24(28)30(39)36(25)26-8-9-27(37)33-29(26)38;3*31-30(32,33)29(10-11-29)28(42)36-12-8-19(9-13-36)37-16-17(15-34-37)14-18-4-5-22-25-20(18)2-1-3-21(25)27(41)38(22)23-6-7-24(39)35-26(23)40/h3*2,4-7,17-18,22,26H,3,8-16,19H2,1H3,(H,33,37,38);3*1-5,15-16,19,23H,6-14H2,(H,35,39,40)/i8D2,9D2,26D;16D2,26D;16D2;6D2,7D,23D;14D2,23D;14D2
InChIKeyWPVAZGLQCBISDP-ASNURZALSA-N
XLogP24.35
TPSA576.45 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds33
Heavy Atoms243
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003334.81
LogP ≤ 524.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Analyze 3-deuterio-3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-deuterio-3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,3,4,4,5-pentadeuterio-5-[6-[[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,4,4,5-tetradeuterio-3-[2-oxo-6-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-deuterio-3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-deuterio-3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,3,4,4,5-pentadeuterio-5-[6-[[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,4,4,5-tetradeuterio-3-[2-oxo-6-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-deuterio-3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-deuterio-3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,3,4,4,5-pentadeuterio-5-[6-[[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,4,4,5-tetradeuterio-3-[2-oxo-6-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione (CID 167688863) is 3-deuterio-3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-deuterio-3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,3,4,4,5-pentadeuterio-5-[6-[[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,4,4,5-tetradeuterio-3-[2-oxo-6-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-deuterio-3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-deuterio-3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,3,4,4,5-pentadeuterio-5-[6-[[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,4,4,5-tetradeuterio-3-[2-oxo-6-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-deuterio-3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-deuterio-3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,3,4,4,5-pentadeuterio-5-[6-[[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,4,4,5-tetradeuterio-3-[2-oxo-6-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione is [2H]C([2H])(c1cnn(C2CCN(C(=O)C3(C(F)(F)F)CC3)CC2)c1)c1ccc2c3c(cccc13)C(=O)N2C1([2H])CCC(=O)NC1=O.[2H]C([2H])(c1cnn(C2CCN(C(=O)C3(C(F)(F)F)CC3)CC2)c1)c1ccc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O.[2H]C([2H])(c1cnn(C2CCN(CC3(C)CCC3)CC2)c1)c1ccc2c3c(cccc13)C(=O)N2C1([2H])CCC(=O)NC1=O.[2H]C([2H])(c1cnn(C2CCN(CC3(C)CCC3)CC2)c1)c1ccc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O.[2H]C1([2H])C(=O)NC(=O)C([2H])(N2C(=O)c3cccc4c(Cc5cnn(C6CCN(CC7(C)CCC7)CC6)c5)ccc2c34)C1([2H])[2H].[2H]C1C(=O)NC(=O)C([2H])(N2C(=O)c3cccc4c(Cc5cnn(C6CCN(C(=O)C7(C(F)(F)F)CC7)CC6)c5)ccc2c34)C1([2H])[2H].
What is the InChIKey of 3-deuterio-3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-deuterio-3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,3,4,4,5-pentadeuterio-5-[6-[[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,4,4,5-tetradeuterio-3-[2-oxo-6-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione?
The InChIKey is WPVAZGLQCBISDP-ASNURZALSA-N. The full InChI is InChI=1S/3C31H35N5O3.3C30H28F3N5O4/c3*1-31(12-3-13-31)19-34-14-10-22(11-15-34)35-18-20(17-32-35)16-21-6-7-25-28-23(21)4-2-5-24(28)30(39)36(25)26-8-9-27(37)33-29(26)38;3*31-30(32,33)29(10-11-29)28(42)36-12-8-19(9-13-36)37-16-17(15-34-37)14-18-4-5-22-25-20(18)2-1-3-21(25)27(41)38(22)23-6-7-24(39)35-26(23)40/h3*2,4-7,17-18,22,26H,3,8-16,19H2,1H3,(H,33,37,38);3*1-5,15-16,19,23H,6-14H2,(H,35,39,40)/i8D2,9D2,26D;16D2,26D;16D2;6D2,7D,23D;14D2,23D;14D2.
What are the key properties of 3-deuterio-3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-deuterio-3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,3,4,4,5-pentadeuterio-5-[6-[[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,4,4,5-tetradeuterio-3-[2-oxo-6-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione?
3-deuterio-3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-deuterio-3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,3,4,4,5-pentadeuterio-5-[6-[[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,4,4,5-tetradeuterio-3-[2-oxo-6-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 3334.81 g/mol, XLogP of 24.35, 33 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-deuterio-3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[dideuterio-[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,3,4,4,5-pentadeuterio-5-[6-[[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3,4,4,5-tetradeuterio-3-[2-oxo-6-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167688863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).