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-12,4'-piperidine]-1'-yl]cyclopentyl]acetonitrile;2,2,2-trifluoroacetic acid

C35H36F3N9O3 — CID 175777189

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-12,4'-piperidine]-1'-yl]cyclopentyl]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-12,4'-piperidine]-1'-yl]cyclopentyl]acetonitrile;2,2,2-trifluoroacetic acid (PubChem CID 175777189) has the molecular formula C35H36F3N9O3 and a molecular weight of 687.73 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-12,4'-piperidine]-1'-yl]cyclopentyl]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-12,4'-piperidine]-1'-yl]cyclopentyl]acetonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 175777189
• Molecular Formula: C35H36F3N9O3
• Molecular Weight: 687.73 g/mol
• Exact Mass: 687.29
• 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-12,4'-piperidine]-1'-yl]cyclopentyl]acetonitrile;2,2,2-trifluoroacetic acid
• SMILES: CN1C(=O)C2(CCN(C3(CC#N)CCCC3)CC2)c2c1cnc1[nH]c(-c3cnn(C)c3)c(-c3ccc4c(cnn4C)c3)c21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H35N9O.C2HF3O2/c1-39-20-23(18-36-39)29-26(21-6-7-24-22(16-21)17-37-41(24)3)27-28-25(19-35-30(27)38-29)40(2)31(43)33(28)11-14-42(15-12-33)32(10-13-34)8-4-5-9-32;3-2(4,5)1(6)7/h6-7,16-20H,4-5,8-12,14-15H2,1-3H3,(H,35,38);(H,6,7)
• InChIKey: PPNVKIYKKWYEHV-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 148.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.73
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-12,4'-piperidine]-1'-yl]cyclopentyl]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-12,4'-piperidine]-1'-yl]cyclopentyl]acetonitrile;2,2,2-trifluoroacetic acid (CID 175777189) 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-12,4'-piperidine]-1'-yl]cyclopentyl]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-12,4'-piperidine]-1'-yl]cyclopentyl]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-12,4'-piperidine]-1'-yl]cyclopentyl]acetonitrile;2,2,2-trifluoroacetic acid is CN1C(=O)C2(CCN(C3(CC#N)CCCC3)CC2)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-12,4'-piperidine]-1'-yl]cyclopentyl]acetonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is PPNVKIYKKWYEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N9O.C2HF3O2/c1-39-20-23(18-36-39)29-26(21-6-7-24-22(16-21)17-37-41(24)3)27-28-25(19-35-30(27)38-29)40(2)31(43)33(28)11-14-42(15-12-33)32(10-13-34)8-4-5-9-32;3-2(4,5)1(6)7/h6-7,16-20H,4-5,8-12,14-15H2,1-3H3,(H,35,38);(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-12,4'-piperidine]-1'-yl]cyclopentyl]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-12,4'-piperidine]-1'-yl]cyclopentyl]acetonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 687.73 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 9 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-12,4'-piperidine]-1'-yl]cyclopentyl]acetonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175777189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).