4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one

C70H65ClF8N12O8 — CID 158704537

About 4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one

4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one (PubChem CID 158704537) has the molecular formula C70H65ClF8N12O8 and a molecular weight of 1389.80 g/mol. Its IUPAC name is 4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one.

Molecular Properties

• Compound Name: 4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one
• PubChem CID: 158704537
• Molecular Formula: C70H65ClF8N12O8
• Molecular Weight: 1389.80 g/mol
• Exact Mass: 1388.46
• IUPAC Name: 4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3Cc1oc(=O)oc1C)CN(c1ncc(C(F)(F)F)cn1)CC2.Cc1oc(=O)oc1CCl
• InChI: InChI=1S/C35H32F4N6O4.C30H28F4N6O.C5H5ClO3/c1-5-20-8-7-9-21(6-2)29(20)45-30(25-17-44(13-11-27(25)42-45)33-40-15-22(16-41-33)35(37,38)39)24-14-26(36)32(47-4)31-23(24)10-12-43(31)18-28-19(3)48-34(46)49-28;1-4-17-7-6-8-18(5-2)26(17)40-27(21-13-23(31)28(41-3)25-20(21)9-11-35-25)22-16-39(12-10-24(22)38-40)29-36-14-19(15-37-29)30(32,33)34;1-3-4(2-6)9-5(7)8-3/h7-10,12,14-16H,5-6,11,13,17-18H2,1-4H3;6-9,11,13-15,35H,4-5,10,12,16H2,1-3H3;2H2,1H3
• InChIKey: IHYKDWGSAIVMRR-UHFFFAOYSA-N
• XLogP: 14.99
• TPSA: 219.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1389.80
LogP ≤ 5	14.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

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;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one?

The IUPAC name of 4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one (CID 158704537) is 4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindol-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;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one?

The canonical SMILES for 4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3Cc1oc(=O)oc1C)CN(c1ncc(C(F)(F)F)cn1)CC2.Cc1oc(=O)oc1CCl.

What is the InChIKey of 4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one?

The InChIKey is IHYKDWGSAIVMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F4N6O4.C30H28F4N6O.C5H5ClO3/c1-5-20-8-7-9-21(6-2)29(20)45-30(25-17-44(13-11-27(25)42-45)33-40-15-22(16-41-33)35(37,38)39)24-14-26(36)32(47-4)31-23(24)10-12-43(31)18-28-19(3)48-34(46)49-28;1-4-17-7-6-8-18(5-2)26(17)40-27(21-13-23(31)28(41-3)25-20(21)9-11-35-25)22-16-39(12-10-24(22)38-40)29-36-14-19(15-37-29)30(32,33)34;1-3-4(2-6)9-5(7)8-3/h7-10,12,14-16H,5-6,11,13,17-18H2,1-4H3;6-9,11,13-15,35H,4-5,10,12,16H2,1-3H3;2H2,1H3.

What are the key properties of 4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one?

4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one has a molecular weight of 1389.80 g/mol, XLogP of 14.99, 15 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(chloromethyl)-5-methyl-1,3-dioxol-2-one;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one is sourced from PubChem (CID 158704537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).