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

C23H22BClF6N6O2 — CID 158173941

IUPAC6-chloropyridin-2-amine;methane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
SMILESC.Nc1cccc(-c2ccc(C(F)(F)F)nc2)n1.Nc1cccc(Cl)n1.OB(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C11H8F3N3.C6H5BF3NO2.C5H5ClN2.CH4/c12-11(13,14)9-5-4-7(6-16-9)8-2-1-3-10(15)17-8;8-6(9,10)5-2-1-4(3-11-5)7(12)13;6-4-2-1-3-5(7)8-4;/h1-6H,(H2,15,17);1-3,12-13H;1-3H,(H2,7,8);1H4
InChIKeyFXTXGMYVGGTSBR-UHFFFAOYSA-N
MW574.72 g/mol
LogP4.48
Rot. Bonds2

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

6-chloropyridin-2-amine;methane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine (PubChem CID 158173941) has the molecular formula C23H22BClF6N6O2 and a molecular weight of 574.72 g/mol. Its IUPAC name is 6-chloropyridin-2-amine;methane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine.

Molecular Properties

Compound Name6-chloropyridin-2-amine;methane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
PubChem CID158173941
Molecular FormulaC23H22BClF6N6O2
Molecular Weight574.72 g/mol
Exact Mass574.15
IUPAC Name6-chloropyridin-2-amine;methane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
SMILESC.Nc1cccc(-c2ccc(C(F)(F)F)nc2)n1.Nc1cccc(Cl)n1.OB(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C11H8F3N3.C6H5BF3NO2.C5H5ClN2.CH4/c12-11(13,14)9-5-4-7(6-16-9)8-2-1-3-10(15)17-8;8-6(9,10)5-2-1-4(3-11-5)7(12)13;6-4-2-1-3-5(7)8-4;/h1-6H,(H2,15,17);1-3,12-13H;1-3H,(H2,7,8);1H4
InChIKeyFXTXGMYVGGTSBR-UHFFFAOYSA-N
XLogP4.48
TPSA144.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.72
LogP ≤ 54.48
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'}

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Launch Full Analysis

Related Compounds

4-N-[5-chloro-4-[6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50908322
5'-chloro-N6-(3-fluorobenzyl)-N2'-(piperidin-4-yl)-2,4'-bipyridine-2',6-diamine
CID 60142135
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[2-[(3R)-piperidin-3-yl]ethyl]pyridin-2-amine
CID 66936931
N-[4-(aminomethyl)cyclohexyl]-5-chloro-4-[6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]pyridin-2-amine
CID 68405127
N-[4-(aminomethyl)cyclohexyl]-5-chloro-4-[6-(pyridin-3-ylmethylamino)-2-pyridinyl]pyridin-2-amine
CID 68405340
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1-methylpiperidin-4-yl)methyl]pyridin-2-amine
CID 68405343
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(piperidin-4-ylmethyl)pyridin-2-amine
CID 68405344
4-N-[5-chloro-4-[6-(pyridin-3-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 68405479
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(2-pyridin-4-ylethyl)pyridin-2-amine
CID 68405487
5-chloro-4-[6-[(3,4-difluorophenyl)methylamino]-2-pyridinyl]-N-[(3R)-piperidin-3-yl]pyridin-2-amine
CID 68405532
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(1-methylpiperidin-4-yl)pyridin-2-amine
CID 68405536
4-N-[5-chloro-4-[6-[ethyl(pyridin-4-ylmethyl)amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 68405539

Frequently Asked Questions

What is the IUPAC name of 6-chloropyridin-2-amine;methane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?
The IUPAC name of 6-chloropyridin-2-amine;methane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine (CID 158173941) is 6-chloropyridin-2-amine;methane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine.
What is the SMILES notation for 6-chloropyridin-2-amine;methane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?
The canonical SMILES for 6-chloropyridin-2-amine;methane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine is C.Nc1cccc(-c2ccc(C(F)(F)F)nc2)n1.Nc1cccc(Cl)n1.OB(O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 6-chloropyridin-2-amine;methane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?
The InChIKey is FXTXGMYVGGTSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3.C6H5BF3NO2.C5H5ClN2.CH4/c12-11(13,14)9-5-4-7(6-16-9)8-2-1-3-10(15)17-8;8-6(9,10)5-2-1-4(3-11-5)7(12)13;6-4-2-1-3-5(7)8-4;/h1-6H,(H2,15,17);1-3,12-13H;1-3H,(H2,7,8);1H4.
What are the key properties of 6-chloropyridin-2-amine;methane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?
6-chloropyridin-2-amine;methane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine has a molecular weight of 574.72 g/mol, XLogP of 4.48, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloropyridin-2-amine;methane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 158173941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).