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

C30H31F4N3O4S — CID 67199208

IUPACmethyl 2-[2-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccccc1CCN(C[C@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C30H31F4N3O4S/c1-19-26-16-35-37(24-11-9-23(31)10-12-24)27(26)15-21-7-8-22(28(19)21)17-36(42(39,40)18-30(32,33)34)14-13-20-5-3-4-6-25(20)29(38)41-2/h3-6,9-12,16,19,22H,7-8,13-15,17-18H2,1-2H3/t19-,22+/m0/s1
InChIKeyHVHGJYXPVUOPOJ-SIKLNZKXSA-N
MW605.65 g/mol
LogP5.60
Rot. Bonds9

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

methyl 2-[2-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate (PubChem CID 67199208) has the molecular formula C30H31F4N3O4S and a molecular weight of 605.65 g/mol. Its IUPAC name is methyl 2-[2-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate
PubChem CID67199208
Molecular FormulaC30H31F4N3O4S
Molecular Weight605.65 g/mol
Exact Mass605.20
IUPAC Namemethyl 2-[2-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccccc1CCN(C[C@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C30H31F4N3O4S/c1-19-26-16-35-37(24-11-9-23(31)10-12-24)27(26)15-21-7-8-22(28(19)21)17-36(42(39,40)18-30(32,33)34)14-13-20-5-3-4-6-25(20)29(38)41-2/h3-6,9-12,16,19,22H,7-8,13-15,17-18H2,1-2H3/t19-,22+/m0/s1
InChIKeyHVHGJYXPVUOPOJ-SIKLNZKXSA-N
XLogP5.60
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.65
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoroanilino]methyl benzoate
CID 53341263
[N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)anilino]methyl benzoate
CID 53341342
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
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]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
methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2R)-2-hydroxypropyl]sulfamoyl]methyl]benzoate
CID 58242895
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]benzoate
CID 58242898

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate?
The IUPAC name of methyl 2-[2-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate (CID 67199208) is methyl 2-[2-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate.
What is the SMILES notation for methyl 2-[2-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate?
The canonical SMILES for methyl 2-[2-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate is COC(=O)c1ccccc1CCN(C[C@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2)S(=O)(=O)CC(F)(F)F.
What is the InChIKey of methyl 2-[2-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate?
The InChIKey is HVHGJYXPVUOPOJ-SIKLNZKXSA-N. The full InChI is InChI=1S/C30H31F4N3O4S/c1-19-26-16-35-37(24-11-9-23(31)10-12-24)27(26)15-21-7-8-22(28(19)21)17-36(42(39,40)18-30(32,33)34)14-13-20-5-3-4-6-25(20)29(38)41-2/h3-6,9-12,16,19,22H,7-8,13-15,17-18H2,1-2H3/t19-,22+/m0/s1.
What are the key properties of methyl 2-[2-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate?
methyl 2-[2-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate has a molecular weight of 605.65 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate is sourced from PubChem (CID 67199208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).