2-chloro-6-(trifluoromethyl)pyridine;methyl 6-bromo-1H-isoindole-4-carboxylate;methyl 6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate;methyl 6-bromo-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate

C46H29Br3ClF9N8O6 — CID 157427591

IUPAC2-chloro-6-(trifluoromethyl)pyridine;methyl 6-bromo-1H-isoindole-4-carboxylate;methyl 6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate;methyl 6-bromo-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate
SMILESCOC(=O)c1cc(Br)cc2c1C=NC2.COC(=O)c1cc(Br)cc2c1cnn2-c1cccc(C(F)(F)F)n1.COC(=O)c1cc(Br)cc2nn(-c3cccc(C(F)(F)F)n3)cc12.FC(F)(F)c1cccc(Cl)n1
InChIInChI=1S/2C15H9BrF3N3O2.C10H8BrNO2.C6H3ClF3N/c1-24-14(23)9-5-8(16)6-11-10(9)7-22(21-11)13-4-2-3-12(20-13)15(17,18)19;1-24-14(23)9-5-8(16)6-11-10(9)7-20-22(11)13-4-2-3-12(21-13)15(17,18)19;1-14-10(13)8-3-7(11)2-6-4-12-5-9(6)8;7-5-3-1-2-4(11-5)6(8,9)10/h2*2-7H,1H3;2-3,5H,4H2,1H3;1-3H
InChIKeyBQDILXMPNQQQIT-UHFFFAOYSA-N
MW1235.93 g/mol
LogP12.90
Rot. Bonds5

About 2-chloro-6-(trifluoromethyl)pyridine;methyl 6-bromo-1H-isoindole-4-carboxylate;methyl 6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate;methyl 6-bromo-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate

2-chloro-6-(trifluoromethyl)pyridine;methyl 6-bromo-1H-isoindole-4-carboxylate;methyl 6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate;methyl 6-bromo-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate (PubChem CID 157427591) has the molecular formula C46H29Br3ClF9N8O6 and a molecular weight of 1235.93 g/mol. Its IUPAC name is 2-chloro-6-(trifluoromethyl)pyridine;methyl 6-bromo-1H-isoindole-4-carboxylate;methyl 6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate;methyl 6-bromo-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate.

Molecular Properties

Compound Name2-chloro-6-(trifluoromethyl)pyridine;methyl 6-bromo-1H-isoindole-4-carboxylate;methyl 6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate;methyl 6-bromo-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate
PubChem CID157427591
Molecular FormulaC46H29Br3ClF9N8O6
Molecular Weight1235.93 g/mol
Exact Mass1231.93
IUPAC Name2-chloro-6-(trifluoromethyl)pyridine;methyl 6-bromo-1H-isoindole-4-carboxylate;methyl 6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate;methyl 6-bromo-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate
SMILESCOC(=O)c1cc(Br)cc2c1C=NC2.COC(=O)c1cc(Br)cc2c1cnn2-c1cccc(C(F)(F)F)n1.COC(=O)c1cc(Br)cc2nn(-c3cccc(C(F)(F)F)n3)cc12.FC(F)(F)c1cccc(Cl)n1
InChIInChI=1S/2C15H9BrF3N3O2.C10H8BrNO2.C6H3ClF3N/c1-24-14(23)9-5-8(16)6-11-10(9)7-22(21-11)13-4-2-3-12(20-13)15(17,18)19;1-24-14(23)9-5-8(16)6-11-10(9)7-20-22(11)13-4-2-3-12(21-13)15(17,18)19;1-14-10(13)8-3-7(11)2-6-4-12-5-9(6)8;7-5-3-1-2-4(11-5)6(8,9)10/h2*2-7H,1H3;2-3,5H,4H2,1H3;1-3H
InChIKeyBQDILXMPNQQQIT-UHFFFAOYSA-N
XLogP12.90
TPSA165.57 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.93
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-6-(trifluoromethyl)pyridine;methyl 6-bromo-1H-isoindole-4-carboxylate;methyl 6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate;methyl 6-bromo-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate 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 6-bromo-2-[6-(trifluoromethyl)pyridin-2-yl]indazole-4-carboxylate
CID 118663747
Methyl 6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate;methyl 6-bromo-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157330950
6-bromo-1-(6-methyl-2-pyridinyl)indazole-4-carboxylic acid;6-bromo-2-(6-methyl-2-pyridinyl)indazole-4-carboxylic acid;2-fluoro-6-methylpyridine;methyl 6-bromo-1H-isoindole-4-carboxylate
CID 159868437
6-bromopyridine-2-carbonitrile;methyl 6-bromo-1-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-2-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-1H-isoindole-4-carboxylate
CID 161077330

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(trifluoromethyl)pyridine;methyl 6-bromo-1H-isoindole-4-carboxylate;methyl 6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate;methyl 6-bromo-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate?
The IUPAC name of 2-chloro-6-(trifluoromethyl)pyridine;methyl 6-bromo-1H-isoindole-4-carboxylate;methyl 6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate;methyl 6-bromo-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate (CID 157427591) is 2-chloro-6-(trifluoromethyl)pyridine;methyl 6-bromo-1H-isoindole-4-carboxylate;methyl 6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate;methyl 6-bromo-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate.
What is the SMILES notation for 2-chloro-6-(trifluoromethyl)pyridine;methyl 6-bromo-1H-isoindole-4-carboxylate;methyl 6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate;methyl 6-bromo-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate?
The canonical SMILES for 2-chloro-6-(trifluoromethyl)pyridine;methyl 6-bromo-1H-isoindole-4-carboxylate;methyl 6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate;methyl 6-bromo-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate is COC(=O)c1cc(Br)cc2c1C=NC2.COC(=O)c1cc(Br)cc2c1cnn2-c1cccc(C(F)(F)F)n1.COC(=O)c1cc(Br)cc2nn(-c3cccc(C(F)(F)F)n3)cc12.FC(F)(F)c1cccc(Cl)n1.
What is the InChIKey of 2-chloro-6-(trifluoromethyl)pyridine;methyl 6-bromo-1H-isoindole-4-carboxylate;methyl 6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate;methyl 6-bromo-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate?
The InChIKey is BQDILXMPNQQQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H9BrF3N3O2.C10H8BrNO2.C6H3ClF3N/c1-24-14(23)9-5-8(16)6-11-10(9)7-22(21-11)13-4-2-3-12(20-13)15(17,18)19;1-24-14(23)9-5-8(16)6-11-10(9)7-20-22(11)13-4-2-3-12(21-13)15(17,18)19;1-14-10(13)8-3-7(11)2-6-4-12-5-9(6)8;7-5-3-1-2-4(11-5)6(8,9)10/h2*2-7H,1H3;2-3,5H,4H2,1H3;1-3H.
What are the key properties of 2-chloro-6-(trifluoromethyl)pyridine;methyl 6-bromo-1H-isoindole-4-carboxylate;methyl 6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate;methyl 6-bromo-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate?
2-chloro-6-(trifluoromethyl)pyridine;methyl 6-bromo-1H-isoindole-4-carboxylate;methyl 6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate;methyl 6-bromo-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate has a molecular weight of 1235.93 g/mol, XLogP of 12.90, 5 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(trifluoromethyl)pyridine;methyl 6-bromo-1H-isoindole-4-carboxylate;methyl 6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate;methyl 6-bromo-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate is sourced from PubChem (CID 157427591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).