2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;5-fluoro-2-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine

C23H10ClF8N5 — CID 159911196

IUPAC2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;5-fluoro-2-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine
SMILESFc1cnc(Cl)cc1-c1ccc(C(F)(F)F)nc1.[C-]#[N+]c1cc(-c2ccc(C(F)(F)F)nc2)c(F)cn1
InChIInChI=1S/C12H5F4N3.C11H5ClF4N2/c1-17-11-4-8(9(13)6-19-11)7-2-3-10(18-5-7)12(14,15)16;12-10-3-7(8(13)5-18-10)6-1-2-9(17-4-6)11(14,15)16/h2-6H;1-5H
InChIKeyNXEXQIDULQDFTG-UHFFFAOYSA-N
MW543.81 g/mol
LogP7.81
Rot. Bonds2

About 2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;5-fluoro-2-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine

2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;5-fluoro-2-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine (PubChem CID 159911196) has the molecular formula C23H10ClF8N5 and a molecular weight of 543.81 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;5-fluoro-2-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;5-fluoro-2-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine
PubChem CID159911196
Molecular FormulaC23H10ClF8N5
Molecular Weight543.81 g/mol
Exact Mass543.05
IUPAC Name2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;5-fluoro-2-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine
SMILESFc1cnc(Cl)cc1-c1ccc(C(F)(F)F)nc1.[C-]#[N+]c1cc(-c2ccc(C(F)(F)F)nc2)c(F)cn1
InChIInChI=1S/C12H5F4N3.C11H5ClF4N2/c1-17-11-4-8(9(13)6-19-11)7-2-3-10(18-5-7)12(14,15)16;12-10-3-7(8(13)5-18-10)6-1-2-9(17-4-6)11(14,15)16/h2-6H;1-5H
InChIKeyNXEXQIDULQDFTG-UHFFFAOYSA-N
XLogP7.81
TPSA55.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.81
LogP ≤ 57.81
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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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-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;5-fluoro-2-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine?
The IUPAC name of 2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;5-fluoro-2-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine (CID 159911196) is 2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;5-fluoro-2-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine.
What is the SMILES notation for 2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;5-fluoro-2-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine?
The canonical SMILES for 2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;5-fluoro-2-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine is Fc1cnc(Cl)cc1-c1ccc(C(F)(F)F)nc1.[C-]#[N+]c1cc(-c2ccc(C(F)(F)F)nc2)c(F)cn1.
What is the InChIKey of 2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;5-fluoro-2-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine?
The InChIKey is NXEXQIDULQDFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F4N3.C11H5ClF4N2/c1-17-11-4-8(9(13)6-19-11)7-2-3-10(18-5-7)12(14,15)16;12-10-3-7(8(13)5-18-10)6-1-2-9(17-4-6)11(14,15)16/h2-6H;1-5H.
What are the key properties of 2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;5-fluoro-2-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine?
2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;5-fluoro-2-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine has a molecular weight of 543.81 g/mol, XLogP of 7.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;5-fluoro-2-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine is sourced from PubChem (CID 159911196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).