N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide

C27H24F4N4O2S — CID 87307590

About N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide

N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 87307590) has the molecular formula C27H24F4N4O2S and a molecular weight of 544.57 g/mol. Its IUPAC name is N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 87307590
• Molecular Formula: C27H24F4N4O2S
• Molecular Weight: 544.57 g/mol
• Exact Mass: 544.16
• IUPAC Name: N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide
• SMILES: C[C@@H]1C2=C(CC[C@@H]2CN(CC#N)S(=O)(=O)c2ccccc2C(F)(F)F)Cc2c1cnn2-c1ccc(F)cc1
• InChI: InChI=1S/C27H24F4N4O2S/c1-17-22-15-33-35(21-10-8-20(28)9-11-21)24(22)14-18-6-7-19(26(17)18)16-34(13-12-32)38(36,37)25-5-3-2-4-23(25)27(29,30)31/h2-5,8-11,15,17,19H,6-7,13-14,16H2,1H3/t17-,19+/m0/s1
• InChIKey: CSQDGRWVYPXLBR-PKOBYXMFSA-N
• XLogP: 5.61
• TPSA: 78.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.57
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide (CID 87307590) is N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide is C[C@@H]1C2=C(CC[C@@H]2CN(CC#N)S(=O)(=O)c2ccccc2C(F)(F)F)Cc2c1cnn2-c1ccc(F)cc1.

What is the InChIKey of N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide?

The InChIKey is CSQDGRWVYPXLBR-PKOBYXMFSA-N. The full InChI is InChI=1S/C27H24F4N4O2S/c1-17-22-15-33-35(21-10-8-20(28)9-11-21)24(22)14-18-6-7-19(26(17)18)16-34(13-12-32)38(36,37)25-5-3-2-4-23(25)27(29,30)31/h2-5,8-11,15,17,19H,6-7,13-14,16H2,1H3/t17-,19+/m0/s1.

What are the key properties of N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide?

N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 544.57 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 87307590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).