2-bromo-6-(trifluoromethyl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine;2-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-6-(trifluoromethyl)pyridine

C36H32BBrF8N8O2 — CID 159552728

IUPAC2-bromo-6-(trifluoromethyl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine;2-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-6-(trifluoromethyl)pyridine
SMILESCc1nn(-c2cncc(F)c2)cc1-c1cccc(C(F)(F)F)n1.Cc1nn(-c2cncc(F)c2)cc1B1OC(C)(C)C(C)(C)O1.FC(F)(F)c1cccc(Br)n1
InChIInChI=1S/C15H19BFN3O2.C15H10F4N4.C6H3BrF3N/c1-10-13(16-21-14(2,3)15(4,5)22-16)9-20(19-10)12-6-11(17)7-18-8-12;1-9-12(13-3-2-4-14(21-13)15(17,18)19)8-23(22-9)11-5-10(16)6-20-7-11;7-5-3-1-2-4(11-5)6(8,9)10/h6-9H,1-5H3;2-8H,1H3;1-3H
InChIKeyMFPCHMOGYBITEH-UHFFFAOYSA-N
MW851.41 g/mol
LogP8.67
Rot. Bonds4

About 2-bromo-6-(trifluoromethyl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine;2-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-6-(trifluoromethyl)pyridine

2-bromo-6-(trifluoromethyl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine;2-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-6-(trifluoromethyl)pyridine (PubChem CID 159552728) has the molecular formula C36H32BBrF8N8O2 and a molecular weight of 851.41 g/mol. Its IUPAC name is 2-bromo-6-(trifluoromethyl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine;2-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-bromo-6-(trifluoromethyl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine;2-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-6-(trifluoromethyl)pyridine
PubChem CID159552728
Molecular FormulaC36H32BBrF8N8O2
Molecular Weight851.41 g/mol
Exact Mass850.18
IUPAC Name2-bromo-6-(trifluoromethyl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine;2-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-6-(trifluoromethyl)pyridine
SMILESCc1nn(-c2cncc(F)c2)cc1-c1cccc(C(F)(F)F)n1.Cc1nn(-c2cncc(F)c2)cc1B1OC(C)(C)C(C)(C)O1.FC(F)(F)c1cccc(Br)n1
InChIInChI=1S/C15H19BFN3O2.C15H10F4N4.C6H3BrF3N/c1-10-13(16-21-14(2,3)15(4,5)22-16)9-20(19-10)12-6-11(17)7-18-8-12;1-9-12(13-3-2-4-14(21-13)15(17,18)19)8-23(22-9)11-5-10(16)6-20-7-11;7-5-3-1-2-4(11-5)6(8,9)10/h6-9H,1-5H3;2-8H,1H3;1-3H
InChIKeyMFPCHMOGYBITEH-UHFFFAOYSA-N
XLogP8.67
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.41
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-Fluoro-6-(trifluoromethyl)pyridine;2-(1-pyridin-3-ylpyrazol-4-yl)-6-(trifluoromethyl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
CID 157116497
2-Bromo-6-(trifluoromethyl)pyridine;2-(1-pyridin-3-ylpyrazol-4-yl)-6-(trifluoromethyl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
CID 157286556
2-bromo-4-(trifluoromethyl)pyridine;methane;(2-methylpyrazol-3-yl)boronic acid;(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)pyridine
CID 157960148
2-bromo-4-(trifluoromethyl)pyridine;(2-methylpyrazol-3-yl)boronic acid;(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)pyridine
CID 158598330
3-(4-Iodopyrazol-1-yl)pyridine;5-(1-pyridin-3-ylpyrazol-4-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 158834575
7-Bromo-2-methyl-1,5-naphthyridine;4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;(6-methyl-1,5-naphthyridin-3-yl)boronic acid;2-methyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine
CID 159292835
3-bromo-5H-cyclopenta[b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
CID 159797718
tert-butyl 2-bromo-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170327842
6-Bromo-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;6-[4-(1-ethylpiperidin-4-yl)phenyl]-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;methane;hydrochloride
CID 157328661
5-Bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;2,5-dibromo-4-methylpyridine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 157376403
6-Bromopyridin-2-amine;6-(1-pyridin-3-ylpyrazol-4-yl)pyridin-2-amine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
CID 157392316
3-Bromo-5-pyrazol-1-ylpyridine;2-(2-fluorophenyl)-4-(5-pyrazol-1-yl-3-pyridinyl)pyridine;[2-(2-fluorophenyl)-4-pyridinyl]boronic acid
CID 157419553

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(trifluoromethyl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine;2-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-6-(trifluoromethyl)pyridine?
The IUPAC name of 2-bromo-6-(trifluoromethyl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine;2-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-6-(trifluoromethyl)pyridine (CID 159552728) is 2-bromo-6-(trifluoromethyl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine;2-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-bromo-6-(trifluoromethyl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine;2-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-6-(trifluoromethyl)pyridine?
The canonical SMILES for 2-bromo-6-(trifluoromethyl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine;2-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-6-(trifluoromethyl)pyridine is Cc1nn(-c2cncc(F)c2)cc1-c1cccc(C(F)(F)F)n1.Cc1nn(-c2cncc(F)c2)cc1B1OC(C)(C)C(C)(C)O1.FC(F)(F)c1cccc(Br)n1.
What is the InChIKey of 2-bromo-6-(trifluoromethyl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine;2-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-6-(trifluoromethyl)pyridine?
The InChIKey is MFPCHMOGYBITEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BFN3O2.C15H10F4N4.C6H3BrF3N/c1-10-13(16-21-14(2,3)15(4,5)22-16)9-20(19-10)12-6-11(17)7-18-8-12;1-9-12(13-3-2-4-14(21-13)15(17,18)19)8-23(22-9)11-5-10(16)6-20-7-11;7-5-3-1-2-4(11-5)6(8,9)10/h6-9H,1-5H3;2-8H,1H3;1-3H.
What are the key properties of 2-bromo-6-(trifluoromethyl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine;2-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-6-(trifluoromethyl)pyridine?
2-bromo-6-(trifluoromethyl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine;2-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-6-(trifluoromethyl)pyridine has a molecular weight of 851.41 g/mol, XLogP of 8.67, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(trifluoromethyl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine;2-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 159552728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).