6-bromopyridine-2-carboxylic acid;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid

C42H34BBrF6N4O8 — CID 160814882

IUPAC6-bromopyridine-2-carboxylic acid;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid
SMILESCC1(C)OB(c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)OC1(C)C.O=C(O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1.O=C(O)c1cccc(Br)n1
InChIInChI=1S/C18H19BF3NO3.C18H11F3N2O3.C6H4BrNO2/c1-16(2)17(3,4)26-19(25-16)13-6-8-14(9-7-13)24-15-10-5-12(11-23-15)18(20,21)22;19-18(20,21)12-6-9-16(22-10-12)26-13-7-4-11(5-8-13)14-2-1-3-15(23-14)17(24)25;7-5-3-1-2-4(8-5)6(9)10/h5-11H,1-4H3;1-10H,(H,24,25);1-3H,(H,9,10)
InChIKeySETRONLSXUGQIK-UHFFFAOYSA-N
MW927.46 g/mol
LogP10.39
Rot. Bonds8

About 6-bromopyridine-2-carboxylic acid;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid

6-bromopyridine-2-carboxylic acid;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid (PubChem CID 160814882) has the molecular formula C42H34BBrF6N4O8 and a molecular weight of 927.46 g/mol. Its IUPAC name is 6-bromopyridine-2-carboxylic acid;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-bromopyridine-2-carboxylic acid;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid
PubChem CID160814882
Molecular FormulaC42H34BBrF6N4O8
Molecular Weight927.46 g/mol
Exact Mass926.16
IUPAC Name6-bromopyridine-2-carboxylic acid;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid
SMILESCC1(C)OB(c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)OC1(C)C.O=C(O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1.O=C(O)c1cccc(Br)n1
InChIInChI=1S/C18H19BF3NO3.C18H11F3N2O3.C6H4BrNO2/c1-16(2)17(3,4)26-19(25-16)13-6-8-14(9-7-13)24-15-10-5-12(11-23-15)18(20,21)22;19-18(20,21)12-6-9-16(22-10-12)26-13-7-4-11(5-8-13)14-2-1-3-15(23-14)17(24)25;7-5-3-1-2-4(8-5)6(9)10/h5-11H,1-4H3;1-10H,(H,24,25);1-3H,(H,9,10)
InChIKeySETRONLSXUGQIK-UHFFFAOYSA-N
XLogP10.39
TPSA163.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.46
LogP ≤ 510.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-bromopyridine-2-carboxylic acid;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid 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 6-bromopyridine-2-carboxylic acid;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-bromopyridine-2-carboxylic acid;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid (CID 160814882) is 6-bromopyridine-2-carboxylic acid;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-bromopyridine-2-carboxylic acid;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-bromopyridine-2-carboxylic acid;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid is CC1(C)OB(c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)OC1(C)C.O=C(O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1.O=C(O)c1cccc(Br)n1.
What is the InChIKey of 6-bromopyridine-2-carboxylic acid;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid?
The InChIKey is SETRONLSXUGQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BF3NO3.C18H11F3N2O3.C6H4BrNO2/c1-16(2)17(3,4)26-19(25-16)13-6-8-14(9-7-13)24-15-10-5-12(11-23-15)18(20,21)22;19-18(20,21)12-6-9-16(22-10-12)26-13-7-4-11(5-8-13)14-2-1-3-15(23-14)17(24)25;7-5-3-1-2-4(8-5)6(9)10/h5-11H,1-4H3;1-10H,(H,24,25);1-3H,(H,9,10).
What are the key properties of 6-bromopyridine-2-carboxylic acid;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid?
6-bromopyridine-2-carboxylic acid;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid has a molecular weight of 927.46 g/mol, XLogP of 10.39, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromopyridine-2-carboxylic acid;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 160814882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).