4-bromo-2-fluoropyridine;N-[5-(2-fluoro-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide

C44H38BBrF8N6O4 — CID 158329095

IUPAC4-bromo-2-fluoropyridine;N-[5-(2-fluoro-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccnc(F)c1.Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1B1OC(C)(C)C(C)(C)O1.Fc1cc(Br)ccn1
InChIInChI=1S/C20H22BF3N2O3.C19H13F4N3O.C5H3BrFN/c1-12-16(21-28-18(2,3)19(4,5)29-21)10-15(11-25-12)26-17(27)13-7-6-8-14(9-13)20(22,23)24;1-11-16(12-5-6-24-17(20)8-12)9-15(10-25-11)26-18(27)13-3-2-4-14(7-13)19(21,22)23;6-4-1-2-8-5(7)3-4/h6-11H,1-5H3,(H,26,27);2-10H,1H3,(H,26,27);1-3H
InChIKeyGPUBMTJHWACIPH-UHFFFAOYSA-N
MW957.53 g/mol
LogP10.81
Rot. Bonds6

About 4-bromo-2-fluoropyridine;N-[5-(2-fluoro-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide

4-bromo-2-fluoropyridine;N-[5-(2-fluoro-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 158329095) has the molecular formula C44H38BBrF8N6O4 and a molecular weight of 957.53 g/mol. Its IUPAC name is 4-bromo-2-fluoropyridine;N-[5-(2-fluoro-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-bromo-2-fluoropyridine;N-[5-(2-fluoro-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID158329095
Molecular FormulaC44H38BBrF8N6O4
Molecular Weight957.53 g/mol
Exact Mass956.21
IUPAC Name4-bromo-2-fluoropyridine;N-[5-(2-fluoro-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccnc(F)c1.Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1B1OC(C)(C)C(C)(C)O1.Fc1cc(Br)ccn1
InChIInChI=1S/C20H22BF3N2O3.C19H13F4N3O.C5H3BrFN/c1-12-16(21-28-18(2,3)19(4,5)29-21)10-15(11-25-12)26-17(27)13-7-6-8-14(9-13)20(22,23)24;1-11-16(12-5-6-24-17(20)8-12)9-15(10-25-11)26-18(27)13-3-2-4-14(7-13)19(21,22)23;6-4-1-2-8-5(7)3-4/h6-11H,1-5H3,(H,26,27);2-10H,1H3,(H,26,27);1-3H
InChIKeyGPUBMTJHWACIPH-UHFFFAOYSA-N
XLogP10.81
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.53
LogP ≤ 510.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoropyridine;N-[5-(2-fluoro-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-bromo-2-fluoropyridine;N-[5-(2-fluoro-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 158329095) is 4-bromo-2-fluoropyridine;N-[5-(2-fluoro-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-bromo-2-fluoropyridine;N-[5-(2-fluoro-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-bromo-2-fluoropyridine;N-[5-(2-fluoro-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccnc(F)c1.Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1B1OC(C)(C)C(C)(C)O1.Fc1cc(Br)ccn1.
What is the InChIKey of 4-bromo-2-fluoropyridine;N-[5-(2-fluoro-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is GPUBMTJHWACIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BF3N2O3.C19H13F4N3O.C5H3BrFN/c1-12-16(21-28-18(2,3)19(4,5)29-21)10-15(11-25-12)26-17(27)13-7-6-8-14(9-13)20(22,23)24;1-11-16(12-5-6-24-17(20)8-12)9-15(10-25-11)26-18(27)13-3-2-4-14(7-13)19(21,22)23;6-4-1-2-8-5(7)3-4/h6-11H,1-5H3,(H,26,27);2-10H,1H3,(H,26,27);1-3H.
What are the key properties of 4-bromo-2-fluoropyridine;N-[5-(2-fluoro-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide?
4-bromo-2-fluoropyridine;N-[5-(2-fluoro-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 957.53 g/mol, XLogP of 10.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoropyridine;N-[5-(2-fluoro-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 158329095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).