2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine;2-fluoro-6-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine

C23H10Cl2F7N5 — CID 159048104

IUPAC2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine;2-fluoro-6-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine
SMILESFC(F)(F)c1ccc(-c2cc(Cl)nc(Cl)c2)nc1.[C-]#[N+]c1cc(-c2ccc(C(F)(F)F)cn2)cc(F)n1
InChIInChI=1S/C12H5F4N3.C11H5Cl2F3N2/c1-17-11-5-7(4-10(13)19-11)9-3-2-8(6-18-9)12(14,15)16;12-9-3-6(4-10(13)18-9)8-2-1-7(5-17-8)11(14,15)16/h2-6H;1-5H
InChIKeyJWXJEPVWAIFJGY-UHFFFAOYSA-N
MW560.26 g/mol
LogP8.32
Rot. Bonds2

About 2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine;2-fluoro-6-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine

2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine;2-fluoro-6-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine (PubChem CID 159048104) has the molecular formula C23H10Cl2F7N5 and a molecular weight of 560.26 g/mol. Its IUPAC name is 2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine;2-fluoro-6-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine.

Molecular Properties

Compound Name2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine;2-fluoro-6-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine
PubChem CID159048104
Molecular FormulaC23H10Cl2F7N5
Molecular Weight560.26 g/mol
Exact Mass559.02
IUPAC Name2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine;2-fluoro-6-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine
SMILESFC(F)(F)c1ccc(-c2cc(Cl)nc(Cl)c2)nc1.[C-]#[N+]c1cc(-c2ccc(C(F)(F)F)cn2)cc(F)n1
InChIInChI=1S/C12H5F4N3.C11H5Cl2F3N2/c1-17-11-5-7(4-10(13)19-11)9-3-2-8(6-18-9)12(14,15)16;12-9-3-6(4-10(13)18-9)8-2-1-7(5-17-8)11(14,15)16/h2-6H;1-5H
InChIKeyJWXJEPVWAIFJGY-UHFFFAOYSA-N
XLogP8.32
TPSA55.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.26
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N2'-(trans-4-aminocyclohexyl)-5'-chloro-N6-(3,5-difluorobenzyl)-2,4'-bipyridine-2',6-diamine
CID 50908321
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)-2,4'-bipyridine-2',6-diamine
CID 58127283
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
N2'-(trans-4-aminocyclohexyl)-5'-chloro-5-fluoro-N6-(3-fluorobenzyl)-2,4'-bipyridine-2',6-diamine
CID 66936965
5'-chloro-N6-(3-fluorobenzyl)-N2'-methyl-2,4'-bipyridine-2',6-diamine
CID 66937018
5-chloro-N-cyclohex-3-en-1-yl-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine
CID 66937052
N'-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propane-1,3-diamine
CID 68405081
N-[4-(aminomethyl)cyclohexyl]-5-chloro-4-[6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]pyridin-2-amine
CID 68405127
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[(3R)-piperidin-3-yl]pyridin-2-amine
CID 68405141
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[(3S)-piperidin-3-yl]pyridin-2-amine
CID 68405147

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine;2-fluoro-6-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine?
The IUPAC name of 2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine;2-fluoro-6-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine (CID 159048104) is 2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine;2-fluoro-6-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine.
What is the SMILES notation for 2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine;2-fluoro-6-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine?
The canonical SMILES for 2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine;2-fluoro-6-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine is FC(F)(F)c1ccc(-c2cc(Cl)nc(Cl)c2)nc1.[C-]#[N+]c1cc(-c2ccc(C(F)(F)F)cn2)cc(F)n1.
What is the InChIKey of 2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine;2-fluoro-6-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine?
The InChIKey is JWXJEPVWAIFJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F4N3.C11H5Cl2F3N2/c1-17-11-5-7(4-10(13)19-11)9-3-2-8(6-18-9)12(14,15)16;12-9-3-6(4-10(13)18-9)8-2-1-7(5-17-8)11(14,15)16/h2-6H;1-5H.
What are the key properties of 2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine;2-fluoro-6-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine?
2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine;2-fluoro-6-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine has a molecular weight of 560.26 g/mol, XLogP of 8.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine;2-fluoro-6-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine is sourced from PubChem (CID 159048104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).