5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-3-phenyl-1'-(1H-pyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-11-one;2,2,2-trifluoroacetic acid

C35H31F3N8O5S — CID 175777194

IUPAC5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-3-phenyl-1'-(1H-pyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-11-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)C2(CCN(c3cn[nH]c3)CC2)c2c1cnc1c2c(-c2ccccc2)c(-c2cnn(C)c2)n1S(=O)(=O)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H30N8O3S.C2HF3O2/c1-38-21-23(17-37-38)30-27(22-9-5-3-6-10-22)28-29-26(20-34-31(28)41(30)45(43,44)25-11-7-4-8-12-25)39(2)32(42)33(29)13-15-40(16-14-33)24-18-35-36-19-24;3-2(4,5)1(6)7/h3-12,17-21H,13-16H2,1-2H3,(H,35,36);(H,6,7)
InChIKeyFVRFQAFKDALBDC-UHFFFAOYSA-N
MW732.75 g/mol
LogP5.21
Rot. Bonds5

About 5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-3-phenyl-1'-(1H-pyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-11-one;2,2,2-trifluoroacetic acid

5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-3-phenyl-1'-(1H-pyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-11-one;2,2,2-trifluoroacetic acid (PubChem CID 175777194) has the molecular formula C35H31F3N8O5S and a molecular weight of 732.75 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-3-phenyl-1'-(1H-pyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-11-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-3-phenyl-1'-(1H-pyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-11-one;2,2,2-trifluoroacetic acid
PubChem CID175777194
Molecular FormulaC35H31F3N8O5S
Molecular Weight732.75 g/mol
Exact Mass732.21
IUPAC Name5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-3-phenyl-1'-(1H-pyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-11-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)C2(CCN(c3cn[nH]c3)CC2)c2c1cnc1c2c(-c2ccccc2)c(-c2cnn(C)c2)n1S(=O)(=O)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H30N8O3S.C2HF3O2/c1-38-21-23(17-37-38)30-27(22-9-5-3-6-10-22)28-29-26(20-34-31(28)41(30)45(43,44)25-11-7-4-8-12-25)39(2)32(42)33(29)13-15-40(16-14-33)24-18-35-36-19-24;3-2(4,5)1(6)7/h3-12,17-21H,13-16H2,1-2H3,(H,35,36);(H,6,7)
InChIKeyFVRFQAFKDALBDC-UHFFFAOYSA-N
XLogP5.21
TPSA159.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.75
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-3-phenyl-1'-(1H-pyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-11-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-3-phenyl-1'-(1H-pyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-11-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-3-phenyl-1'-(1H-pyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-11-one;2,2,2-trifluoroacetic acid (CID 175777194) is 5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-3-phenyl-1'-(1H-pyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-11-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-3-phenyl-1'-(1H-pyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-11-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-3-phenyl-1'-(1H-pyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-11-one;2,2,2-trifluoroacetic acid is CN1C(=O)C2(CCN(c3cn[nH]c3)CC2)c2c1cnc1c2c(-c2ccccc2)c(-c2cnn(C)c2)n1S(=O)(=O)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-3-phenyl-1'-(1H-pyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-11-one;2,2,2-trifluoroacetic acid?
The InChIKey is FVRFQAFKDALBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N8O3S.C2HF3O2/c1-38-21-23(17-37-38)30-27(22-9-5-3-6-10-22)28-29-26(20-34-31(28)41(30)45(43,44)25-11-7-4-8-12-25)39(2)32(42)33(29)13-15-40(16-14-33)24-18-35-36-19-24;3-2(4,5)1(6)7/h3-12,17-21H,13-16H2,1-2H3,(H,35,36);(H,6,7).
What are the key properties of 5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-3-phenyl-1'-(1H-pyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-11-one;2,2,2-trifluoroacetic acid?
5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-3-phenyl-1'-(1H-pyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-11-one;2,2,2-trifluoroacetic acid has a molecular weight of 732.75 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-3-phenyl-1'-(1H-pyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-11-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175777194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).