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

C30H32FN3O4S — CID 67204552

IUPACmethyl 2-[cyclopropylmethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N(CC1CC1)C[C@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2
InChIInChI=1S/C30H32FN3O4S/c1-19-26-16-32-34(24-13-11-23(31)12-14-24)27(26)15-21-9-10-22(29(19)21)18-33(17-20-7-8-20)39(36,37)28-6-4-3-5-25(28)30(35)38-2/h3-6,11-14,16,19-20,22H,7-10,15,17-18H2,1-2H3/t19-,22+/m0/s1
InChIKeyKJOHDIMJTFEVOJ-SIKLNZKXSA-N
MW549.67 g/mol
LogP5.27
Rot. Bonds8

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

methyl 2-[cyclopropylmethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]benzoate (PubChem CID 67204552) has the molecular formula C30H32FN3O4S and a molecular weight of 549.67 g/mol. Its IUPAC name is methyl 2-[cyclopropylmethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[cyclopropylmethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]benzoate
PubChem CID67204552
Molecular FormulaC30H32FN3O4S
Molecular Weight549.67 g/mol
Exact Mass549.21
IUPAC Namemethyl 2-[cyclopropylmethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N(CC1CC1)C[C@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2
InChIInChI=1S/C30H32FN3O4S/c1-19-26-16-32-34(24-13-11-23(31)12-14-24)27(26)15-21-9-10-22(29(19)21)18-33(17-20-7-8-20)39(36,37)28-6-4-3-5-25(28)30(35)38-2/h3-6,11-14,16,19-20,22H,7-10,15,17-18H2,1-2H3/t19-,22+/m0/s1
InChIKeyKJOHDIMJTFEVOJ-SIKLNZKXSA-N
XLogP5.27
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[cyclopropylmethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]benzoate?
The IUPAC name of methyl 2-[cyclopropylmethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]benzoate (CID 67204552) is methyl 2-[cyclopropylmethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[cyclopropylmethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 2-[cyclopropylmethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)N(CC1CC1)C[C@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2.
What is the InChIKey of methyl 2-[cyclopropylmethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]benzoate?
The InChIKey is KJOHDIMJTFEVOJ-SIKLNZKXSA-N. The full InChI is InChI=1S/C30H32FN3O4S/c1-19-26-16-32-34(24-13-11-23(31)12-14-24)27(26)15-21-9-10-22(29(19)21)18-33(17-20-7-8-20)39(36,37)28-6-4-3-5-25(28)30(35)38-2/h3-6,11-14,16,19-20,22H,7-10,15,17-18H2,1-2H3/t19-,22+/m0/s1.
What are the key properties of methyl 2-[cyclopropylmethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]benzoate?
methyl 2-[cyclopropylmethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]benzoate has a molecular weight of 549.67 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyclopropylmethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]benzoate is sourced from PubChem (CID 67204552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).