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

C27H27F4N3O3S — CID 67197530

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

N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 67197530) has the molecular formula C27H27F4N3O3S and a molecular weight of 549.59 g/mol. Its IUPAC name is N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-2-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 67197530
• Molecular Formula: C27H27F4N3O3S
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.17
• IUPAC Name: N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-2-(trifluoromethyl)benzenesulfonamide
• SMILES: C[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CCO)S(=O)(=O)c1ccccc1C(F)(F)F)CC2
• InChI: InChI=1S/C27H27F4N3O3S/c1-17-22-15-32-34(21-10-8-20(28)9-11-21)24(22)14-18-6-7-19(26(17)18)16-33(12-13-35)38(36,37)25-5-3-2-4-23(25)27(29,30)31/h2-5,8-11,14-15,17,19,32,35H,6-7,12-13,16H2,1H3/t17-,19+/m0/s1
• InChIKey: PFXCTISUZNSXAE-PKOBYXMFSA-N
• XLogP: 4.98
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-2-(trifluoromethyl)benzenesulfonamide (CID 67197530) is N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-2-(trifluoromethyl)benzenesulfonamide.

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

The canonical SMILES for N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-2-(trifluoromethyl)benzenesulfonamide is C[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CCO)S(=O)(=O)c1ccccc1C(F)(F)F)CC2.

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

The InChIKey is PFXCTISUZNSXAE-PKOBYXMFSA-N. The full InChI is InChI=1S/C27H27F4N3O3S/c1-17-22-15-32-34(21-10-8-20(28)9-11-21)24(22)14-18-6-7-19(26(17)18)16-33(12-13-35)38(36,37)25-5-3-2-4-23(25)27(29,30)31/h2-5,8-11,14-15,17,19,32,35H,6-7,12-13,16H2,1H3/t17-,19+/m0/s1.

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

N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 549.59 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 67197530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).