methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[dimethylamino(ethylsulfanyl)methyl]indazol-3-yl]-3-fluorobenzoate

C28H24ClF4N3O3S — CID 90039069

IUPACmethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[dimethylamino(ethylsulfanyl)methyl]indazol-3-yl]-3-fluorobenzoate
SMILESCCSC(c1ccc2c(-c3ccc(C(=O)OC)cc3F)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)N(C)C
InChIInChI=1S/C28H24ClF4N3O3S/c1-5-40-26(35(2)3)15-9-12-18-22(14-15)36(25(37)23-19(28(31,32)33)7-6-8-20(23)29)34-24(18)17-11-10-16(13-21(17)30)27(38)39-4/h6-14,26H,5H2,1-4H3
InChIKeyRNRFCXQONJMWTE-UHFFFAOYSA-N
MW594.03 g/mol
LogP7.30
Rot. Bonds7

About methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[dimethylamino(ethylsulfanyl)methyl]indazol-3-yl]-3-fluorobenzoate

methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[dimethylamino(ethylsulfanyl)methyl]indazol-3-yl]-3-fluorobenzoate (PubChem CID 90039069) has the molecular formula C28H24ClF4N3O3S and a molecular weight of 594.03 g/mol. Its IUPAC name is methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[dimethylamino(ethylsulfanyl)methyl]indazol-3-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[dimethylamino(ethylsulfanyl)methyl]indazol-3-yl]-3-fluorobenzoate
PubChem CID90039069
Molecular FormulaC28H24ClF4N3O3S
Molecular Weight594.03 g/mol
Exact Mass593.12
IUPAC Namemethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[dimethylamino(ethylsulfanyl)methyl]indazol-3-yl]-3-fluorobenzoate
SMILESCCSC(c1ccc2c(-c3ccc(C(=O)OC)cc3F)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)N(C)C
InChIInChI=1S/C28H24ClF4N3O3S/c1-5-40-26(35(2)3)15-9-12-18-22(14-15)36(25(37)23-19(28(31,32)33)7-6-8-20(23)29)34-24(18)17-11-10-16(13-21(17)30)27(38)39-4/h6-14,26H,5H2,1-4H3
InChIKeyRNRFCXQONJMWTE-UHFFFAOYSA-N
XLogP7.30
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.03
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[dimethylamino(ethylsulfanyl)methyl]indazol-3-yl]-3-fluorobenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[dimethylamino(ethylsulfanyl)methyl]indazol-3-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[dimethylamino(ethylsulfanyl)methyl]indazol-3-yl]-3-fluorobenzoate (CID 90039069) is methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[dimethylamino(ethylsulfanyl)methyl]indazol-3-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[dimethylamino(ethylsulfanyl)methyl]indazol-3-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[dimethylamino(ethylsulfanyl)methyl]indazol-3-yl]-3-fluorobenzoate is CCSC(c1ccc2c(-c3ccc(C(=O)OC)cc3F)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)N(C)C.
What is the InChIKey of methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[dimethylamino(ethylsulfanyl)methyl]indazol-3-yl]-3-fluorobenzoate?
The InChIKey is RNRFCXQONJMWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF4N3O3S/c1-5-40-26(35(2)3)15-9-12-18-22(14-15)36(25(37)23-19(28(31,32)33)7-6-8-20(23)29)34-24(18)17-11-10-16(13-21(17)30)27(38)39-4/h6-14,26H,5H2,1-4H3.
What are the key properties of methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[dimethylamino(ethylsulfanyl)methyl]indazol-3-yl]-3-fluorobenzoate?
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[dimethylamino(ethylsulfanyl)methyl]indazol-3-yl]-3-fluorobenzoate has a molecular weight of 594.03 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[dimethylamino(ethylsulfanyl)methyl]indazol-3-yl]-3-fluorobenzoate is sourced from PubChem (CID 90039069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).