2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxy-2-pyridin-4-ylethyl)ethanesulfonamide

C27H28F4N4O3S — CID 67198822

About 2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxy-2-pyridin-4-ylethyl)ethanesulfonamide

2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxy-2-pyridin-4-ylethyl)ethanesulfonamide (PubChem CID 67198822) has the molecular formula C27H28F4N4O3S and a molecular weight of 564.61 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxy-2-pyridin-4-ylethyl)ethanesulfonamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxy-2-pyridin-4-ylethyl)ethanesulfonamide
• PubChem CID: 67198822
• Molecular Formula: C27H28F4N4O3S
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.18
• IUPAC Name: 2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxy-2-pyridin-4-ylethyl)ethanesulfonamide
• SMILES: C[C@@H]1C2=C(CC[C@@H]2CN(CC(O)c2ccncc2)S(=O)(=O)CC(F)(F)F)Cc2c1cnn2-c1ccc(F)cc1
• InChI: InChI=1S/C27H28F4N4O3S/c1-17-23-13-33-35(22-6-4-21(28)5-7-22)24(23)12-19-2-3-20(26(17)19)14-34(39(37,38)16-27(29,30)31)15-25(36)18-8-10-32-11-9-18/h4-11,13,17,20,25,36H,2-3,12,14-16H2,1H3/t17-,20+,25?/m0/s1
• InChIKey: POVCMBOISSAIIW-VTAMTKRHSA-N
• XLogP: 4.70
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxy-2-pyridin-4-ylethyl)ethanesulfonamide?

The IUPAC name of 2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxy-2-pyridin-4-ylethyl)ethanesulfonamide (CID 67198822) is 2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxy-2-pyridin-4-ylethyl)ethanesulfonamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxy-2-pyridin-4-ylethyl)ethanesulfonamide?

The canonical SMILES for 2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxy-2-pyridin-4-ylethyl)ethanesulfonamide is C[C@@H]1C2=C(CC[C@@H]2CN(CC(O)c2ccncc2)S(=O)(=O)CC(F)(F)F)Cc2c1cnn2-c1ccc(F)cc1.

What is the InChIKey of 2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxy-2-pyridin-4-ylethyl)ethanesulfonamide?

The InChIKey is POVCMBOISSAIIW-VTAMTKRHSA-N. The full InChI is InChI=1S/C27H28F4N4O3S/c1-17-23-13-33-35(22-6-4-21(28)5-7-22)24(23)12-19-2-3-20(26(17)19)14-34(39(37,38)16-27(29,30)31)15-25(36)18-8-10-32-11-9-18/h4-11,13,17,20,25,36H,2-3,12,14-16H2,1H3/t17-,20+,25?/m0/s1.

What are the key properties of 2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxy-2-pyridin-4-ylethyl)ethanesulfonamide?

2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxy-2-pyridin-4-ylethyl)ethanesulfonamide has a molecular weight of 564.61 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxy-2-pyridin-4-ylethyl)ethanesulfonamide is sourced from PubChem (CID 67198822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).