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

C78H77ClF8N8O6 — CID 159958785

About 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

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 (PubChem CID 159958785) has the molecular formula C78H77ClF8N8O6 and a molecular weight of 1409.96 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159958785
• Molecular Formula: C78H77ClF8N8O6
• Molecular Weight: 1409.96 g/mol
• Exact Mass: 1408.55
• IUPAC Name: 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
• SMILES: 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
• InChI: InChI=1S/C39H38F4N4O3.C34H34F4N4.C5H5ClO3/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/h9-18H,7-8,19-21H2,1-6H3;8-17,39H,6-7,18-19H2,1-5H3;2H2,1H3
• InChIKey: ODAZMIQILVZHLF-UHFFFAOYSA-N
• XLogP: 19.38
• TPSA: 149.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1409.96
LogP ≤ 5	19.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 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.

What is the InChIKey of 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?

The InChIKey is ODAZMIQILVZHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F4N4O3.C34H34F4N4.C5H5ClO3/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/h9-18H,7-8,19-21H2,1-6H3;8-17,39H,6-7,18-19H2,1-5H3;2H2,1H3.

What are the key properties of 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?

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 has a molecular weight of 1409.96 g/mol, XLogP of 19.38, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159958785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).