methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate

C30H31F4N3O5S — CID 58242923

IUPACmethyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[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=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C30H31F4N3O5S/c1-29-14-20-15-35-37(24-11-9-23(31)10-12-24)26(20)13-21(29)7-8-22(29)16-36(17-27(38)30(32,33)34)43(40,41)18-19-5-3-4-6-25(19)28(39)42-2/h3-6,9-13,15,22,27,38H,7-8,14,16-18H2,1-2H3/t22-,27?,29+/m1/s1
InChIKeyTVKOFIIJTQDYLL-GLXGGHELSA-N
MW621.65 g/mol
LogP4.91
Rot. Bonds9

About methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate

methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate (PubChem CID 58242923) has the molecular formula C30H31F4N3O5S and a molecular weight of 621.65 g/mol. Its IUPAC name is methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate
PubChem CID58242923
Molecular FormulaC30H31F4N3O5S
Molecular Weight621.65 g/mol
Exact Mass621.19
IUPAC Namemethyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[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=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C30H31F4N3O5S/c1-29-14-20-15-35-37(24-11-9-23(31)10-12-24)26(20)13-21(29)7-8-22(29)16-36(17-27(38)30(32,33)34)43(40,41)18-19-5-3-4-6-25(19)28(39)42-2/h3-6,9-13,15,22,27,38H,7-8,14,16-18H2,1-2H3/t22-,27?,29+/m1/s1
InChIKeyTVKOFIIJTQDYLL-GLXGGHELSA-N
XLogP4.91
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 ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate with MolForge

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Related Compounds

methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(cyclopropylmethyl)sulfamoyl]benzoate
CID 44217238
methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzoate
CID 44218968
3-[[(4aS,5R)-1-(4-fluorophenyl)-5-(hydroxymethyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]methyl]-3H-2-benzofuran-1-one
CID 49841102
methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]benzoate
CID 58242825
2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide
CID 58242828
2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzamide
CID 58242834
methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2S)-2-hydroxypropyl]sulfamoyl]methyl]benzoate
CID 58242837
2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2R)-2-hydroxypropyl]sulfamoyl]methyl]benzamide
CID 58242851
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
methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]methyl]benzoate
CID 58242862
methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2S)-2-hydroxypropyl]sulfamoyl]benzoate
CID 58242867
methyl 2-[2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]-5-chlorobenzoate
CID 58242873

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate?
The IUPAC name of methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate (CID 58242923) is methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate?
The canonical SMILES for methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[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=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.
What is the InChIKey of methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate?
The InChIKey is TVKOFIIJTQDYLL-GLXGGHELSA-N. The full InChI is InChI=1S/C30H31F4N3O5S/c1-29-14-20-15-35-37(24-11-9-23(31)10-12-24)26(20)13-21(29)7-8-22(29)16-36(17-27(38)30(32,33)34)43(40,41)18-19-5-3-4-6-25(19)28(39)42-2/h3-6,9-13,15,22,27,38H,7-8,14,16-18H2,1-2H3/t22-,27?,29+/m1/s1.
What are the key properties of methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate?
methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[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 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate is sourced from PubChem (CID 58242923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).