6-bromopyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine

C25H26BBrF6N6O2 — CID 160925868

IUPAC6-bromopyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
SMILESC.Cc1ncc(-c2cccc(N)n2)cc1C(F)(F)F.Cc1ncc(B(O)O)cc1C(F)(F)F.Nc1cccc(Br)n1
InChIInChI=1S/C12H10F3N3.C7H7BF3NO2.C5H5BrN2.CH4/c1-7-9(12(13,14)15)5-8(6-17-7)10-3-2-4-11(16)18-10;1-4-6(7(9,10)11)2-5(3-12-4)8(13)14;6-4-2-1-3-5(7)8-4;/h2-6H,1H3,(H2,16,18);2-3,13-14H,1H3;1-3H,(H2,7,8);1H4
InChIKeySSQBAEQLIMRLGX-UHFFFAOYSA-N
MW647.23 g/mol
LogP5.20
Rot. Bonds2

About 6-bromopyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine

6-bromopyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine (PubChem CID 160925868) has the molecular formula C25H26BBrF6N6O2 and a molecular weight of 647.23 g/mol. Its IUPAC name is 6-bromopyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine.

Molecular Properties

Compound Name6-bromopyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
PubChem CID160925868
Molecular FormulaC25H26BBrF6N6O2
Molecular Weight647.23 g/mol
Exact Mass646.13
IUPAC Name6-bromopyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
SMILESC.Cc1ncc(-c2cccc(N)n2)cc1C(F)(F)F.Cc1ncc(B(O)O)cc1C(F)(F)F.Nc1cccc(Br)n1
InChIInChI=1S/C12H10F3N3.C7H7BF3NO2.C5H5BrN2.CH4/c1-7-9(12(13,14)15)5-8(6-17-7)10-3-2-4-11(16)18-10;1-4-6(7(9,10)11)2-5(3-12-4)8(13)14;6-4-2-1-3-5(7)8-4;/h2-6H,1H3,(H2,16,18);2-3,13-14H,1H3;1-3H,(H2,7,8);1H4
InChIKeySSQBAEQLIMRLGX-UHFFFAOYSA-N
XLogP5.20
TPSA144.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.23
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-bromopyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

4-Methyl-N6'-(piperidin-4-yl)-N6-(4-(trifluoromethyl)pyridin-2-yl)-2,3'-bipyridine-6,6'-diamine
CID 86732000
US10253017, Example 24
CID 145866189
US10253017, Example 35
CID 145866192
US10253017, Example 22
CID 145866187
5-[3-(6'-Methyl-6-trifluoromethyl-[3,4']bipyridinyl-2'-yl)-phenyl]-pyridin-2-ylamine
CID 25096945
5-[2-Methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyridin-2-amine
CID 68373828
6-Methyl-4-(4-trifluoromethyl-phenyl)-[2,4';2'3'']terpyridin-6''-ylamine
CID 68688907
6-Methyl-4-(4-trifluoromethyl-phenyl)-[2,3';5',3'']terpyridin-6''-ylamine
CID 68689674
6-Methyl-4-(4-trifluoromethyl-phenyl)-[2,2';6',3'']terpyridin-6''-ylamine
CID 68697795
5-(2-Amino-4-pyridinyl)-3-bromo-6-(3-fluorophenyl)pyridin-2-amine
CID 68896846
4-Trifluoromethyl-6-(4-trifluoromethyl-phenyl)-[2,4';2',3'']terpyridin-6''-ylamine
CID 86615452
3-Bromo-5-(3-fluoropyridin-4-yl)-6-[5-(trifluoromethyl)pyridin-3-yl]pyridin-2-amine
CID 122508219

Frequently Asked Questions

What is the IUPAC name of 6-bromopyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?
The IUPAC name of 6-bromopyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine (CID 160925868) is 6-bromopyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine.
What is the SMILES notation for 6-bromopyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?
The canonical SMILES for 6-bromopyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine is C.Cc1ncc(-c2cccc(N)n2)cc1C(F)(F)F.Cc1ncc(B(O)O)cc1C(F)(F)F.Nc1cccc(Br)n1.
What is the InChIKey of 6-bromopyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?
The InChIKey is SSQBAEQLIMRLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3.C7H7BF3NO2.C5H5BrN2.CH4/c1-7-9(12(13,14)15)5-8(6-17-7)10-3-2-4-11(16)18-10;1-4-6(7(9,10)11)2-5(3-12-4)8(13)14;6-4-2-1-3-5(7)8-4;/h2-6H,1H3,(H2,16,18);2-3,13-14H,1H3;1-3H,(H2,7,8);1H4.
What are the key properties of 6-bromopyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?
6-bromopyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine has a molecular weight of 647.23 g/mol, XLogP of 5.20, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromopyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 160925868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).