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

C35H35F2N3O4S — CID 67198633

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

methyl 2-[[2-(2-fluorophenyl)ethyl-[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]methyl]benzoate (PubChem CID 67198633) has the molecular formula C35H35F2N3O4S and a molecular weight of 631.75 g/mol. Its IUPAC name is methyl 2-[[2-(2-fluorophenyl)ethyl-[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[2-(2-fluorophenyl)ethyl-[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]methyl]benzoate
• PubChem CID: 67198633
• Molecular Formula: C35H35F2N3O4S
• Molecular Weight: 631.75 g/mol
• Exact Mass: 631.23
• IUPAC Name: methyl 2-[[2-(2-fluorophenyl)ethyl-[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]methyl]benzoate
• SMILES: COC(=O)c1ccccc1CS(=O)(=O)N(CCc1ccccc1F)C[C@@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2
• InChI: InChI=1S/C35H35F2N3O4S/c1-23-31-20-38-40(29-15-13-28(36)14-16-29)33(31)19-25-11-12-26(34(23)25)21-39(18-17-24-7-4-6-10-32(24)37)45(42,43)22-27-8-3-5-9-30(27)35(41)44-2/h3-10,13-16,20,23,26H,11-12,17-19,21-22H2,1-2H3/t23-,26-/m0/s1
• InChIKey: CIABEUJBDCFZNC-OZXSUGGESA-N
• XLogP: 6.38
• TPSA: 81.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.75
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
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 methyl 2-[[2-(2-fluorophenyl)ethyl-[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]methyl]benzoate?

The IUPAC name of methyl 2-[[2-(2-fluorophenyl)ethyl-[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]methyl]benzoate (CID 67198633) is methyl 2-[[2-(2-fluorophenyl)ethyl-[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]methyl]benzoate.

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

The canonical SMILES for methyl 2-[[2-(2-fluorophenyl)ethyl-[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]methyl]benzoate is COC(=O)c1ccccc1CS(=O)(=O)N(CCc1ccccc1F)C[C@@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2.

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

The InChIKey is CIABEUJBDCFZNC-OZXSUGGESA-N. The full InChI is InChI=1S/C35H35F2N3O4S/c1-23-31-20-38-40(29-15-13-28(36)14-16-29)33(31)19-25-11-12-26(34(23)25)21-39(18-17-24-7-4-6-10-32(24)37)45(42,43)22-27-8-3-5-9-30(27)35(41)44-2/h3-10,13-16,20,23,26H,11-12,17-19,21-22H2,1-2H3/t23-,26-/m0/s1.

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

methyl 2-[[2-(2-fluorophenyl)ethyl-[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]methyl]benzoate has a molecular weight of 631.75 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(2-fluorophenyl)ethyl-[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]methyl]benzoate is sourced from PubChem (CID 67198633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).