2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2R)-2-hydroxypropyl]sulfamoyl]methyl]benzoic acid

C29H32FN3O5S — CID 58242856

IUPAC2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2R)-2-hydroxypropyl]sulfamoyl]methyl]benzoic acid
SMILESC[C@@H](O)CN(C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C)S(=O)(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C29H32FN3O5S/c1-19(34)16-32(39(37,38)18-20-5-3-4-6-26(20)28(35)36)17-23-8-7-22-13-27-21(14-29(22,23)2)15-31-33(27)25-11-9-24(30)10-12-25/h3-6,9-13,15,19,23,34H,7-8,14,16-18H2,1-2H3,(H,35,36)/t19-,23-,29+/m1/s1
InChIKeyIDLVGPCKPQMIFA-CERFGUIQSA-N
MW553.66 g/mol
LogP4.28
Rot. Bonds9

About 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2R)-2-hydroxypropyl]sulfamoyl]methyl]benzoic acid

2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2R)-2-hydroxypropyl]sulfamoyl]methyl]benzoic acid (PubChem CID 58242856) has the molecular formula C29H32FN3O5S and a molecular weight of 553.66 g/mol. Its IUPAC name is 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2R)-2-hydroxypropyl]sulfamoyl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2R)-2-hydroxypropyl]sulfamoyl]methyl]benzoic acid
PubChem CID58242856
Molecular FormulaC29H32FN3O5S
Molecular Weight553.66 g/mol
Exact Mass553.20
IUPAC Name2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2R)-2-hydroxypropyl]sulfamoyl]methyl]benzoic acid
SMILESC[C@@H](O)CN(C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C)S(=O)(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C29H32FN3O5S/c1-19(34)16-32(39(37,38)18-20-5-3-4-6-26(20)28(35)36)17-23-8-7-22-13-27-21(14-29(22,23)2)15-31-33(27)25-11-9-24(30)10-12-25/h3-6,9-13,15,19,23,34H,7-8,14,16-18H2,1-2H3,(H,35,36)/t19-,23-,29+/m1/s1
InChIKeyIDLVGPCKPQMIFA-CERFGUIQSA-N
XLogP4.28
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2R)-2-hydroxypropyl]sulfamoyl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2R)-2-hydroxypropyl]sulfamoyl]methyl]benzoic acid?
The IUPAC name of 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2R)-2-hydroxypropyl]sulfamoyl]methyl]benzoic acid (CID 58242856) is 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2R)-2-hydroxypropyl]sulfamoyl]methyl]benzoic acid.
What is the SMILES notation for 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2R)-2-hydroxypropyl]sulfamoyl]methyl]benzoic acid?
The canonical SMILES for 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2R)-2-hydroxypropyl]sulfamoyl]methyl]benzoic acid is C[C@@H](O)CN(C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C)S(=O)(=O)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2R)-2-hydroxypropyl]sulfamoyl]methyl]benzoic acid?
The InChIKey is IDLVGPCKPQMIFA-CERFGUIQSA-N. The full InChI is InChI=1S/C29H32FN3O5S/c1-19(34)16-32(39(37,38)18-20-5-3-4-6-26(20)28(35)36)17-23-8-7-22-13-27-21(14-29(22,23)2)15-31-33(27)25-11-9-24(30)10-12-25/h3-6,9-13,15,19,23,34H,7-8,14,16-18H2,1-2H3,(H,35,36)/t19-,23-,29+/m1/s1.
What are the key properties of 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2R)-2-hydroxypropyl]sulfamoyl]methyl]benzoic acid?
2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2R)-2-hydroxypropyl]sulfamoyl]methyl]benzoic acid has a molecular weight of 553.66 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2R)-2-hydroxypropyl]sulfamoyl]methyl]benzoic acid is sourced from PubChem (CID 58242856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).