lithium;4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;2-(deuteriomethylsulfanyl)oxolane;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one;hydride

C83H88ClF8LiN8O7S — CID 158515576

IUPAClithium;4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;2-(deuteriomethylsulfanyl)oxolane;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one;hydride
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3Cc1oc(=O)oc1C)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.Cc1oc(=O)oc1CCl.[2H]CSC1CCCO1.[H-].[Li+]
InChIInChI=1S/C39H38F4N4O3.C34H34F4N4.C5H5ClO3.C5H10OS.Li.H/c1-7-24-10-9-11-25(8-2)33(24)47-34(28-14-15-31(40)35-29(28)16-17-45(35)21-32-23(4)49-37(48)50-32)30-20-46(38(5,6)36(30)44-47)19-26-12-13-27(18-22(26)3)39(41,42)43;1-6-21-9-8-10-22(7-2)30(21)42-31(26-13-14-28(35)29-25(26)15-16-39-29)27-19-41(33(4,5)32(27)40-42)18-23-11-12-24(17-20(23)3)34(36,37)38;1-3-4(2-6)9-5(7)8-3;1-7-5-3-2-4-6-5;;/h9-18H,7-8,19-21H2,1-6H3;8-17,39H,6-7,18-19H2,1-5H3;2H2,1H3;5H,2-4H2,1H3;;/q;;;;+1;-1/i;;;1D;;
InChIKeyLVSASDCWHMLZEE-DLWAKCFRSA-N
MW1537.12 g/mol
LogP17.98
Rot. Bonds17

About lithium;4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;2-(deuteriomethylsulfanyl)oxolane;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one;hydride

lithium;4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;2-(deuteriomethylsulfanyl)oxolane;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one;hydride (PubChem CID 158515576) has the molecular formula C83H88ClF8LiN8O7S and a molecular weight of 1537.12 g/mol. Its IUPAC name is lithium;4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;2-(deuteriomethylsulfanyl)oxolane;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one;hydride.

Molecular Properties

Compound Namelithium;4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;2-(deuteriomethylsulfanyl)oxolane;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one;hydride
PubChem CID158515576
Molecular FormulaC83H88ClF8LiN8O7S
Molecular Weight1537.12 g/mol
Exact Mass1535.63
IUPAC Namelithium;4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;2-(deuteriomethylsulfanyl)oxolane;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one;hydride
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3Cc1oc(=O)oc1C)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.Cc1oc(=O)oc1CCl.[2H]CSC1CCCO1.[H-].[Li+]
InChIInChI=1S/C39H38F4N4O3.C34H34F4N4.C5H5ClO3.C5H10OS.Li.H/c1-7-24-10-9-11-25(8-2)33(24)47-34(28-14-15-31(40)35-29(28)16-17-45(35)21-32-23(4)49-37(48)50-32)30-20-46(38(5,6)36(30)44-47)19-26-12-13-27(18-22(26)3)39(41,42)43;1-6-21-9-8-10-22(7-2)30(21)42-31(26-13-14-28(35)29-25(26)15-16-39-29)27-19-41(33(4,5)32(27)40-42)18-23-11-12-24(17-20(23)3)34(36,37)38;1-3-4(2-6)9-5(7)8-3;1-7-5-3-2-4-6-5;;/h9-18H,7-8,19-21H2,1-6H3;8-17,39H,6-7,18-19H2,1-5H3;2H2,1H3;5H,2-4H2,1H3;;/q;;;;+1;-1/i;;;1D;;
InChIKeyLVSASDCWHMLZEE-DLWAKCFRSA-N
XLogP17.98
TPSA158.77 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001537.12
LogP ≤ 517.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze lithium;4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;2-(deuteriomethylsulfanyl)oxolane;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one;hydride with MolForge

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Related Compounds

4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
CID 159714853
4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one
CID 159958785

Frequently Asked Questions

What is the IUPAC name of lithium;4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;2-(deuteriomethylsulfanyl)oxolane;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one;hydride?
The IUPAC name of lithium;4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;2-(deuteriomethylsulfanyl)oxolane;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one;hydride (CID 158515576) is lithium;4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;2-(deuteriomethylsulfanyl)oxolane;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one;hydride.
What is the SMILES notation for lithium;4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;2-(deuteriomethylsulfanyl)oxolane;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one;hydride?
The canonical SMILES for lithium;4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;2-(deuteriomethylsulfanyl)oxolane;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one;hydride is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3Cc1oc(=O)oc1C)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.Cc1oc(=O)oc1CCl.[2H]CSC1CCCO1.[H-].[Li+].
What is the InChIKey of lithium;4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;2-(deuteriomethylsulfanyl)oxolane;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one;hydride?
The InChIKey is LVSASDCWHMLZEE-DLWAKCFRSA-N. The full InChI is InChI=1S/C39H38F4N4O3.C34H34F4N4.C5H5ClO3.C5H10OS.Li.H/c1-7-24-10-9-11-25(8-2)33(24)47-34(28-14-15-31(40)35-29(28)16-17-45(35)21-32-23(4)49-37(48)50-32)30-20-46(38(5,6)36(30)44-47)19-26-12-13-27(18-22(26)3)39(41,42)43;1-6-21-9-8-10-22(7-2)30(21)42-31(26-13-14-28(35)29-25(26)15-16-39-29)27-19-41(33(4,5)32(27)40-42)18-23-11-12-24(17-20(23)3)34(36,37)38;1-3-4(2-6)9-5(7)8-3;1-7-5-3-2-4-6-5;;/h9-18H,7-8,19-21H2,1-6H3;8-17,39H,6-7,18-19H2,1-5H3;2H2,1H3;5H,2-4H2,1H3;;/q;;;;+1;-1/i;;;1D;;.
What are the key properties of lithium;4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;2-(deuteriomethylsulfanyl)oxolane;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one;hydride?
lithium;4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;2-(deuteriomethylsulfanyl)oxolane;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one;hydride has a molecular weight of 1537.12 g/mol, XLogP of 17.98, 17 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;2-(deuteriomethylsulfanyl)oxolane;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one;hydride is sourced from PubChem (CID 158515576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).