methyl 5-chloro-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

C30H30ClF4N3O4S — CID 67199210

IUPACmethyl 5-chloro-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)c1cc(Cl)ccc1CCN(C[C@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C30H30ClF4N3O4S/c1-18-26-15-36-38(24-9-7-23(32)8-10-24)27(26)13-20-3-4-21(28(18)20)16-37(43(40,41)17-30(33,34)35)12-11-19-5-6-22(31)14-25(19)29(39)42-2/h5-10,14-15,18,21H,3-4,11-13,16-17H2,1-2H3/t18-,21+/m0/s1
InChIKeyIAQKQYHQOHDSPA-GHTZIAJQSA-N
MW640.10 g/mol
LogP6.25
Rot. Bonds9

About methyl 5-chloro-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 5-chloro-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 67199210) has the molecular formula C30H30ClF4N3O4S and a molecular weight of 640.10 g/mol. Its IUPAC name is methyl 5-chloro-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 5-chloro-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 CID67199210
Molecular FormulaC30H30ClF4N3O4S
Molecular Weight640.10 g/mol
Exact Mass639.16
IUPAC Namemethyl 5-chloro-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)c1cc(Cl)ccc1CCN(C[C@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C30H30ClF4N3O4S/c1-18-26-15-36-38(24-9-7-23(32)8-10-24)27(26)13-20-3-4-21(28(18)20)16-37(43(40,41)17-30(33,34)35)12-11-19-5-6-22(31)14-25(19)29(39)42-2/h5-10,14-15,18,21H,3-4,11-13,16-17H2,1-2H3/t18-,21+/m0/s1
InChIKeyIAQKQYHQOHDSPA-GHTZIAJQSA-N
XLogP6.25
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.10
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-chloro-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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-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 5-chloro-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 67199210) is methyl 5-chloro-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 5-chloro-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 5-chloro-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)c1cc(Cl)ccc1CCN(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 5-chloro-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 IAQKQYHQOHDSPA-GHTZIAJQSA-N. The full InChI is InChI=1S/C30H30ClF4N3O4S/c1-18-26-15-36-38(24-9-7-23(32)8-10-24)27(26)13-20-3-4-21(28(18)20)16-37(43(40,41)17-30(33,34)35)12-11-19-5-6-22(31)14-25(19)29(39)42-2/h5-10,14-15,18,21H,3-4,11-13,16-17H2,1-2H3/t18-,21+/m0/s1.
What are the key properties of methyl 5-chloro-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 5-chloro-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 640.10 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-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 67199210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).