methyl 2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate

C30H31F4N3O5S — CID 67199401

IUPACmethyl 2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)N(CC(O)C(F)(F)F)C[C@@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2
InChIInChI=1S/C30H31F4N3O5S/c1-18-25-14-35-37(23-11-9-22(31)10-12-23)26(25)13-19-7-8-20(28(18)19)15-36(16-27(38)30(32,33)34)43(40,41)17-21-5-3-4-6-24(21)29(39)42-2/h3-6,9-12,14,18,20,27,38H,7-8,13,15-17H2,1-2H3/t18-,20-,27?/m0/s1
InChIKeyWWXSDWQVMIIGNZ-CKZDDTHPSA-N
MW621.65 g/mol
LogP4.92
Rot. Bonds9

About methyl 2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate

methyl 2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate (PubChem CID 67199401) has the molecular formula C30H31F4N3O5S and a molecular weight of 621.65 g/mol. Its IUPAC name is methyl 2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate
PubChem CID67199401
Molecular FormulaC30H31F4N3O5S
Molecular Weight621.65 g/mol
Exact Mass621.19
IUPAC Namemethyl 2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)N(CC(O)C(F)(F)F)C[C@@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2
InChIInChI=1S/C30H31F4N3O5S/c1-18-25-14-35-37(23-11-9-22(31)10-12-23)26(25)13-19-7-8-20(28(18)19)15-36(16-27(38)30(32,33)34)43(40,41)17-21-5-3-4-6-24(21)29(39)42-2/h3-6,9-12,14,18,20,27,38H,7-8,13,15-17H2,1-2H3/t18-,20-,27?/m0/s1
InChIKeyWWXSDWQVMIIGNZ-CKZDDTHPSA-N
XLogP4.92
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.65
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate?
The IUPAC name of methyl 2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate (CID 67199401) is methyl 2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate?
The canonical SMILES for methyl 2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate is COC(=O)c1ccccc1CS(=O)(=O)N(CC(O)C(F)(F)F)C[C@@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2.
What is the InChIKey of methyl 2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate?
The InChIKey is WWXSDWQVMIIGNZ-CKZDDTHPSA-N. The full InChI is InChI=1S/C30H31F4N3O5S/c1-18-25-14-35-37(23-11-9-22(31)10-12-23)26(25)13-19-7-8-20(28(18)19)15-36(16-27(38)30(32,33)34)43(40,41)17-21-5-3-4-6-24(21)29(39)42-2/h3-6,9-12,14,18,20,27,38H,7-8,13,15-17H2,1-2H3/t18-,20-,27?/m0/s1.
What are the key properties of methyl 2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate?
methyl 2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate has a molecular weight of 621.65 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate is sourced from PubChem (CID 67199401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).