2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide

C28H31FN4O4S — CID 67200911

About 2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide

2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide (PubChem CID 67200911) has the molecular formula C28H31FN4O4S and a molecular weight of 538.65 g/mol. Its IUPAC name is 2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide
• PubChem CID: 67200911
• Molecular Formula: C28H31FN4O4S
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.21
• IUPAC Name: 2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide
• SMILES: C[C@@H]1C2=C(CC[C@H]2CN(CCO)S(=O)(=O)Cc2ccccc2C(N)=O)Cc2c1cnn2-c1ccc(F)cc1
• InChI: InChI=1S/C28H31FN4O4S/c1-18-25-15-31-33(23-10-8-22(29)9-11-23)26(25)14-19-6-7-20(27(18)19)16-32(12-13-34)38(36,37)17-21-4-2-3-5-24(21)28(30)35/h2-5,8-11,15,18,20,34H,6-7,12-14,16-17H2,1H3,(H2,30,35)/t18-,20-/m0/s1
• InChIKey: UJROJZBNVCNQPX-ICSRJNTNSA-N
• XLogP: 3.30
• TPSA: 118.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
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-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide?

The IUPAC name of 2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide (CID 67200911) is 2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide.

What is the SMILES notation for 2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide?

The canonical SMILES for 2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide is C[C@@H]1C2=C(CC[C@H]2CN(CCO)S(=O)(=O)Cc2ccccc2C(N)=O)Cc2c1cnn2-c1ccc(F)cc1.

What is the InChIKey of 2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide?

The InChIKey is UJROJZBNVCNQPX-ICSRJNTNSA-N. The full InChI is InChI=1S/C28H31FN4O4S/c1-18-25-15-31-33(23-10-8-22(29)9-11-23)26(25)14-19-6-7-20(27(18)19)16-32(12-13-34)38(36,37)17-21-4-2-3-5-24(21)28(30)35/h2-5,8-11,15,18,20,34H,6-7,12-14,16-17H2,1H3,(H2,30,35)/t18-,20-/m0/s1.

What are the key properties of 2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide?

2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide has a molecular weight of 538.65 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide is sourced from PubChem (CID 67200911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).