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

C30H31F4N3O4S — CID 67199207

IUPACmethyl 2-[2-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccccc1CCN(C[C@H]1CCC2=C1[C@@H](C)C1=CNN(c3ccc(F)cc3)C1=C2)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/h3-6,9-12,15-16,19,22,35H,7-8,13-14,17-18H2,1-2H3/t19-,22+/m0/s1
InChIKeyROTIUXITWIFTRX-SIKLNZKXSA-N
MW605.65 g/mol
LogP5.50
Rot. Bonds9

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

methyl 2-[2-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate (PubChem CID 67199207) 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-4,5,6,7-tetrahydro-2H-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-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate
PubChem CID67199207
Molecular FormulaC30H31F4N3O4S
Molecular Weight605.65 g/mol
Exact Mass605.20
IUPAC Namemethyl 2-[2-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccccc1CCN(C[C@H]1CCC2=C1[C@@H](C)C1=CNN(c3ccc(F)cc3)C1=C2)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/h3-6,9-12,15-16,19,22,35H,7-8,13-14,17-18H2,1-2H3/t19-,22+/m0/s1
InChIKeyROTIUXITWIFTRX-SIKLNZKXSA-N
XLogP5.50
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.65
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 67199127
2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(pyridazin-3-ylmethyl)ethanesulfonamide
CID 67199200
N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 67197530
N-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
CID 67199970
2-chloro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide
CID 67199857
N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]naphthalene-1-sulfonamide
CID 87305194
N-(3,3-difluoro-2-hydroxypropyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
CID 87306612
N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,3-dimethylbutanamide
CID 68790007
2-[[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-(2-hydroxyethyl)amino]ethanol
CID 68791820
N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-phenylpropanamide
CID 68793510
(4R,5S)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-phenyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazole-5-carboxamide
CID 66863170
1-benzyl-1-ethyl-3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]urea
CID 68793523

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-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-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate (CID 67199207) is methyl 2-[2-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-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-4,5,6,7-tetrahydro-2H-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-4,5,6,7-tetrahydro-2H-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)C1=CNN(c3ccc(F)cc3)C1=C2)S(=O)(=O)CC(F)(F)F.
What is the InChIKey of methyl 2-[2-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate?
The InChIKey is ROTIUXITWIFTRX-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/h3-6,9-12,15-16,19,22,35H,7-8,13-14,17-18H2,1-2H3/t19-,22+/m0/s1.
What are the key properties of methyl 2-[2-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate?
methyl 2-[2-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate has a molecular weight of 605.65 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 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-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate is sourced from PubChem (CID 67199207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).