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]benzoic acid

C29H29F4N3O5S — CID 58242904

IUPAC2-[[[(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]benzoic acid
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CN(CC(O)C(F)(F)F)S(=O)(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C29H29F4N3O5S/c1-28-13-19-14-34-36(23-10-8-22(30)9-11-23)25(19)12-20(28)6-7-21(28)15-35(16-26(37)29(31,32)33)42(40,41)17-18-4-2-3-5-24(18)27(38)39/h2-5,8-12,14,21,26,37H,6-7,13,15-17H2,1H3,(H,38,39)/t21-,26?,28+/m1/s1
InChIKeyPKUUFSPBEPWYPV-PURKZLIMSA-N
MW607.63 g/mol
LogP4.82
Rot. Bonds9

About 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]benzoic acid

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]benzoic acid (PubChem CID 58242904) has the molecular formula C29H29F4N3O5S and a molecular weight of 607.63 g/mol. Its IUPAC name is 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]benzoic acid.

Molecular Properties

Compound Name2-[[[(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]benzoic acid
PubChem CID58242904
Molecular FormulaC29H29F4N3O5S
Molecular Weight607.63 g/mol
Exact Mass607.18
IUPAC Name2-[[[(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]benzoic acid
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CN(CC(O)C(F)(F)F)S(=O)(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C29H29F4N3O5S/c1-28-13-19-14-34-36(23-10-8-22(30)9-11-23)25(19)12-20(28)6-7-21(28)15-35(16-26(37)29(31,32)33)42(40,41)17-18-4-2-3-5-24(18)27(38)39/h2-5,8-12,14,21,26,37H,6-7,13,15-17H2,1H3,(H,38,39)/t21-,26?,28+/m1/s1
InChIKeyPKUUFSPBEPWYPV-PURKZLIMSA-N
XLogP4.82
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.63
LogP ≤ 54.82
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-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoic acid with MolForge

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Related Compounds

2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzoic acid
CID 24966931
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

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-(3,3,3-trifluoro-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-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoic acid (CID 58242904) is 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]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-(3,3,3-trifluoro-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-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoic acid is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CN(CC(O)C(F)(F)F)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-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoic acid?
The InChIKey is PKUUFSPBEPWYPV-PURKZLIMSA-N. The full InChI is InChI=1S/C29H29F4N3O5S/c1-28-13-19-14-34-36(23-10-8-22(30)9-11-23)25(19)12-20(28)6-7-21(28)15-35(16-26(37)29(31,32)33)42(40,41)17-18-4-2-3-5-24(18)27(38)39/h2-5,8-12,14,21,26,37H,6-7,13,15-17H2,1H3,(H,38,39)/t21-,26?,28+/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-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoic acid?
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]benzoic acid has a molecular weight of 607.63 g/mol, XLogP of 4.82, 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-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoic acid is sourced from PubChem (CID 58242904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).