[1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazol-6-yl]boronic acid;ethane

C25H20BClF4N2O5 — CID 144574876

IUPAC[1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazol-6-yl]boronic acid;ethane
SMILESCC.COC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(B(O)O)ccc23)c(F)c1
InChIInChI=1S/C23H14BClF4N2O5.C2H6/c1-36-22(33)11-5-7-13(17(26)9-11)20-14-8-6-12(24(34)35)10-18(14)31(30-20)21(32)19-15(23(27,28)29)3-2-4-16(19)25;1-2/h2-10,34-35H,1H3;1-2H3
InChIKeyKCFCSCPGLDNSIH-UHFFFAOYSA-N
MW550.70 g/mol
LogP4.70
Rot. Bonds4

About [1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazol-6-yl]boronic acid;ethane

[1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazol-6-yl]boronic acid;ethane (PubChem CID 144574876) has the molecular formula C25H20BClF4N2O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is [1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazol-6-yl]boronic acid;ethane.

Molecular Properties

Compound Name[1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazol-6-yl]boronic acid;ethane
PubChem CID144574876
Molecular FormulaC25H20BClF4N2O5
Molecular Weight550.70 g/mol
Exact Mass550.11
IUPAC Name[1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazol-6-yl]boronic acid;ethane
SMILESCC.COC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(B(O)O)ccc23)c(F)c1
InChIInChI=1S/C23H14BClF4N2O5.C2H6/c1-36-22(33)11-5-7-13(17(26)9-11)20-14-8-6-12(24(34)35)10-18(14)31(30-20)21(32)19-15(23(27,28)29)3-2-4-16(19)25;1-2/h2-10,34-35H,1H3;1-2H3
InChIKeyKCFCSCPGLDNSIH-UHFFFAOYSA-N
XLogP4.70
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.70
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazol-6-yl]boronic acid;ethane 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 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1,3-oxazol-2-yl)indazol-3-yl]-3-fluorobenzoate
CID 90038542
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
CID 90038962
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxo-3H-1,3,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
CID 90039090
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[dimethylamino(ethylsulfanyl)methyl]indazol-3-yl]-3-fluorobenzoate
CID 90039069
methyl 4-[6-[5-(acetyloxymethyl)-1,3-oxazol-2-yl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate
CID 90039300
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropanecarbonyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
CID 90038371
4-[6-(carboxymethylamino)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid
CID 118288251
methyl 4-[6-(aminomethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoate
CID 90039032
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid
CID 73295591
methyl 4-[1-(2,6-dichlorobenzoyl)pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate
CID 122458000
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
CID 88920218
methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
CID 118285943

Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazol-6-yl]boronic acid;ethane?
The IUPAC name of [1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazol-6-yl]boronic acid;ethane (CID 144574876) is [1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazol-6-yl]boronic acid;ethane.
What is the SMILES notation for [1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazol-6-yl]boronic acid;ethane?
The canonical SMILES for [1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazol-6-yl]boronic acid;ethane is CC.COC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(B(O)O)ccc23)c(F)c1.
What is the InChIKey of [1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazol-6-yl]boronic acid;ethane?
The InChIKey is KCFCSCPGLDNSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BClF4N2O5.C2H6/c1-36-22(33)11-5-7-13(17(26)9-11)20-14-8-6-12(24(34)35)10-18(14)31(30-20)21(32)19-15(23(27,28)29)3-2-4-16(19)25;1-2/h2-10,34-35H,1H3;1-2H3.
What are the key properties of [1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazol-6-yl]boronic acid;ethane?
[1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazol-6-yl]boronic acid;ethane has a molecular weight of 550.70 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazol-6-yl]boronic acid;ethane is sourced from PubChem (CID 144574876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).