2-[1-[10-methyl-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-yl]sulfonylcyclopropyl]acetonitrile;2,2,2-trifluoroacetic acid

C32H30F3N9O5S — CID 175777165

About 2-[1-[10-methyl-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-yl]sulfonylcyclopropyl]acetonitrile;2,2,2-trifluoroacetic acid

2-[1-[10-methyl-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-yl]sulfonylcyclopropyl]acetonitrile;2,2,2-trifluoroacetic acid (PubChem CID 175777165) has the molecular formula C32H30F3N9O5S and a molecular weight of 709.71 g/mol. Its IUPAC name is 2-[1-[10-methyl-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-yl]sulfonylcyclopropyl]acetonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[1-[10-methyl-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-yl]sulfonylcyclopropyl]acetonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 175777165
• Molecular Formula: C32H30F3N9O5S
• Molecular Weight: 709.71 g/mol
• Exact Mass: 709.20
• IUPAC Name: 2-[1-[10-methyl-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-yl]sulfonylcyclopropyl]acetonitrile;2,2,2-trifluoroacetic acid
• SMILES: CN1C(=O)C2(CCN(S(=O)(=O)C3(CC#N)CC3)C2)c2c1cnc1[nH]c(-c3cnn(C)c3)c(-c3ccc4c(cnn4C)c3)c21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H29N9O3S.C2HF3O2/c1-36-16-20(14-33-36)26-23(18-4-5-21-19(12-18)13-34-38(21)3)24-25-22(15-32-27(24)35-26)37(2)28(40)30(25)9-11-39(17-30)43(41,42)29(6-7-29)8-10-31;3-2(4,5)1(6)7/h4-5,12-16H,6-9,11,17H2,1-3H3,(H,32,35);(H,6,7)
• InChIKey: WEZZXUNETWAXCP-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 183.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.71
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-[10-methyl-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-yl]sulfonylcyclopropyl]acetonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[1-[10-methyl-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-yl]sulfonylcyclopropyl]acetonitrile;2,2,2-trifluoroacetic acid (CID 175777165) is 2-[1-[10-methyl-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-yl]sulfonylcyclopropyl]acetonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[1-[10-methyl-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-yl]sulfonylcyclopropyl]acetonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[1-[10-methyl-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-yl]sulfonylcyclopropyl]acetonitrile;2,2,2-trifluoroacetic acid is CN1C(=O)C2(CCN(S(=O)(=O)C3(CC#N)CC3)C2)c2c1cnc1[nH]c(-c3cnn(C)c3)c(-c3ccc4c(cnn4C)c3)c21.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[1-[10-methyl-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-yl]sulfonylcyclopropyl]acetonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is WEZZXUNETWAXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N9O3S.C2HF3O2/c1-36-16-20(14-33-36)26-23(18-4-5-21-19(12-18)13-34-38(21)3)24-25-22(15-32-27(24)35-26)37(2)28(40)30(25)9-11-39(17-30)43(41,42)29(6-7-29)8-10-31;3-2(4,5)1(6)7/h4-5,12-16H,6-9,11,17H2,1-3H3,(H,32,35);(H,6,7).

What are the key properties of 2-[1-[10-methyl-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-yl]sulfonylcyclopropyl]acetonitrile;2,2,2-trifluoroacetic acid?

2-[1-[10-methyl-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-yl]sulfonylcyclopropyl]acetonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 709.71 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[10-methyl-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-yl]sulfonylcyclopropyl]acetonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175777165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).