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

C25H28F7N3O5S2 — CID 87306853

IUPAC[(2S)-1-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]propan-2-yl] 2,2,2-trifluoroethanesulfonate
SMILESC[C@@H]1C2=C(CC[C@@H]2CN(C[C@H](C)OS(=O)(=O)CC(F)(F)F)S(=O)(=O)CC(F)(F)F)Cc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C25H28F7N3O5S2/c1-15(40-42(38,39)14-25(30,31)32)11-34(41(36,37)13-24(27,28)29)12-18-4-3-17-9-22-21(16(2)23(17)18)10-33-35(22)20-7-5-19(26)6-8-20/h5-8,10,15-16,18H,3-4,9,11-14H2,1-2H3/t15-,16-,18+/m0/s1
InChIKeyUPMWFJOPFZCPLC-XYJFISCASA-N
MW647.64 g/mol
LogP4.87
Rot. Bonds10

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

[(2S)-1-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]propan-2-yl] 2,2,2-trifluoroethanesulfonate (PubChem CID 87306853) has the molecular formula C25H28F7N3O5S2 and a molecular weight of 647.64 g/mol. Its IUPAC name is [(2S)-1-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]propan-2-yl] 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name[(2S)-1-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]propan-2-yl] 2,2,2-trifluoroethanesulfonate
PubChem CID87306853
Molecular FormulaC25H28F7N3O5S2
Molecular Weight647.64 g/mol
Exact Mass647.14
IUPAC Name[(2S)-1-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]propan-2-yl] 2,2,2-trifluoroethanesulfonate
SMILESC[C@@H]1C2=C(CC[C@@H]2CN(C[C@H](C)OS(=O)(=O)CC(F)(F)F)S(=O)(=O)CC(F)(F)F)Cc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C25H28F7N3O5S2/c1-15(40-42(38,39)14-25(30,31)32)11-34(41(36,37)13-24(27,28)29)12-18-4-3-17-9-22-21(16(2)23(17)18)10-33-35(22)20-7-5-19(26)6-8-20/h5-8,10,15-16,18H,3-4,9,11-14H2,1-2H3/t15-,16-,18+/m0/s1
InChIKeyUPMWFJOPFZCPLC-XYJFISCASA-N
XLogP4.87
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.64
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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

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Related Compounds

2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxy-2-pyridin-4-ylethyl)ethanesulfonamide
CID 67198822
N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 87307590
N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[(2R)-2-hydroxypropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 67200214
2-cyano-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide
CID 87306622
2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide
CID 67200911
N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2-phenylbenzenesulfonamide
CID 87306167
N-[4-[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]phenyl]acetamide
CID 67199955
(4R,5R)-1-(4-fluorophenyl)-N-[(2R)-2-methoxypropyl]-N,4-dimethyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide
CID 66862168
(4R,5R)-1-(4-fluorophenyl)-4-methyl-N,N-bis(2-methylpropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide
CID 66862293
(4R,5R)-1-(4-fluorophenyl)-N,4-dimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide
CID 66861776
(4R,5R)-N-ethyl-1-(4-fluorophenyl)-4-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide
CID 66863012
N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]butan-2-yl]pyridine-4-carboxamide
CID 68757022

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]propan-2-yl] 2,2,2-trifluoroethanesulfonate?
The IUPAC name of [(2S)-1-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]propan-2-yl] 2,2,2-trifluoroethanesulfonate (CID 87306853) is [(2S)-1-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]propan-2-yl] 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for [(2S)-1-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]propan-2-yl] 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for [(2S)-1-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]propan-2-yl] 2,2,2-trifluoroethanesulfonate is C[C@@H]1C2=C(CC[C@@H]2CN(C[C@H](C)OS(=O)(=O)CC(F)(F)F)S(=O)(=O)CC(F)(F)F)Cc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of [(2S)-1-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]propan-2-yl] 2,2,2-trifluoroethanesulfonate?
The InChIKey is UPMWFJOPFZCPLC-XYJFISCASA-N. The full InChI is InChI=1S/C25H28F7N3O5S2/c1-15(40-42(38,39)14-25(30,31)32)11-34(41(36,37)13-24(27,28)29)12-18-4-3-17-9-22-21(16(2)23(17)18)10-33-35(22)20-7-5-19(26)6-8-20/h5-8,10,15-16,18H,3-4,9,11-14H2,1-2H3/t15-,16-,18+/m0/s1.
What are the key properties of [(2S)-1-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]propan-2-yl] 2,2,2-trifluoroethanesulfonate?
[(2S)-1-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]propan-2-yl] 2,2,2-trifluoroethanesulfonate has a molecular weight of 647.64 g/mol, XLogP of 4.87, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]propan-2-yl] 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 87306853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).