2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]oxolane-2-carbonitrile

C30H27F3N8O2S — CID 172588251

About 2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]oxolane-2-carbonitrile

2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]oxolane-2-carbonitrile (PubChem CID 172588251) has the molecular formula C30H27F3N8O2S and a molecular weight of 620.66 g/mol. Its IUPAC name is 2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]oxolane-2-carbonitrile.

Molecular Properties

• Compound Name: 2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]oxolane-2-carbonitrile
• PubChem CID: 172588251
• Molecular Formula: C30H27F3N8O2S
• Molecular Weight: 620.66 g/mol
• Exact Mass: 620.19
• IUPAC Name: 2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]oxolane-2-carbonitrile
• SMILES: Cc1cc2[nH]ncc2c(-c2nccc3c2sc2nc(OCC4(C#N)CCCO4)nc(N4CC5CCC(C4)N5)c23)c1C(F)(F)F
• InChI: InChI=1S/C30H27F3N8O2S/c1-15-9-20-19(10-36-40-20)21(23(15)30(31,32)33)24-25-18(5-7-35-24)22-26(41-11-16-3-4-17(12-41)37-16)38-28(39-27(22)44-25)42-14-29(13-34)6-2-8-43-29/h5,7,9-10,16-17,37H,2-4,6,8,11-12,14H2,1H3,(H,36,40)
• InChIKey: BRUXLDUDLQBFHO-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 124.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.66
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]oxolane-2-carbonitrile?

The IUPAC name of 2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]oxolane-2-carbonitrile (CID 172588251) is 2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]oxolane-2-carbonitrile.

What is the SMILES notation for 2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]oxolane-2-carbonitrile?

The canonical SMILES for 2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]oxolane-2-carbonitrile is Cc1cc2[nH]ncc2c(-c2nccc3c2sc2nc(OCC4(C#N)CCCO4)nc(N4CC5CCC(C4)N5)c23)c1C(F)(F)F.

What is the InChIKey of 2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]oxolane-2-carbonitrile?

The InChIKey is BRUXLDUDLQBFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N8O2S/c1-15-9-20-19(10-36-40-20)21(23(15)30(31,32)33)24-25-18(5-7-35-24)22-26(41-11-16-3-4-17(12-41)37-16)38-28(39-27(22)44-25)42-14-29(13-34)6-2-8-43-29/h5,7,9-10,16-17,37H,2-4,6,8,11-12,14H2,1H3,(H,36,40).

What are the key properties of 2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]oxolane-2-carbonitrile?

2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]oxolane-2-carbonitrile has a molecular weight of 620.66 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]oxolane-2-carbonitrile is sourced from PubChem (CID 172588251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).