2-(5-fluoro-2-isocyano-4-pyridinyl)-5-(trifluoromethyl)pyrazine;[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]methanamine;hydrochloride

C22H13ClF8N8 — CID 160822674

IUPAC2-(5-fluoro-2-isocyano-4-pyridinyl)-5-(trifluoromethyl)pyrazine;[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]methanamine;hydrochloride
SMILESCl.NCc1cc(-c2cnc(C(F)(F)F)cn2)c(F)cn1.[C-]#[N+]c1cc(-c2cnc(C(F)(F)F)cn2)c(F)cn1
InChIInChI=1S/C11H4F4N4.C11H8F4N4.ClH/c1-16-10-2-6(7(12)3-19-10)8-4-18-9(5-17-8)11(13,14)15;12-8-3-17-6(2-16)1-7(8)9-4-19-10(5-18-9)11(13,14)15;/h2-5H;1,3-5H,2,16H2;1H
InChIKeyWBALJVRTAOIGEP-UHFFFAOYSA-N
MW576.84 g/mol
LogP5.82
Rot. Bonds3

About 2-(5-fluoro-2-isocyano-4-pyridinyl)-5-(trifluoromethyl)pyrazine;[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]methanamine;hydrochloride

2-(5-fluoro-2-isocyano-4-pyridinyl)-5-(trifluoromethyl)pyrazine;[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]methanamine;hydrochloride (PubChem CID 160822674) has the molecular formula C22H13ClF8N8 and a molecular weight of 576.84 g/mol. Its IUPAC name is 2-(5-fluoro-2-isocyano-4-pyridinyl)-5-(trifluoromethyl)pyrazine;[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]methanamine;hydrochloride.

Molecular Properties

Compound Name2-(5-fluoro-2-isocyano-4-pyridinyl)-5-(trifluoromethyl)pyrazine;[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]methanamine;hydrochloride
PubChem CID160822674
Molecular FormulaC22H13ClF8N8
Molecular Weight576.84 g/mol
Exact Mass576.08
IUPAC Name2-(5-fluoro-2-isocyano-4-pyridinyl)-5-(trifluoromethyl)pyrazine;[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]methanamine;hydrochloride
SMILESCl.NCc1cc(-c2cnc(C(F)(F)F)cn2)c(F)cn1.[C-]#[N+]c1cc(-c2cnc(C(F)(F)F)cn2)c(F)cn1
InChIInChI=1S/C11H4F4N4.C11H8F4N4.ClH/c1-16-10-2-6(7(12)3-19-10)8-4-18-9(5-17-8)11(13,14)15;12-8-3-17-6(2-16)1-7(8)9-4-19-10(5-18-9)11(13,14)15;/h2-5H;1,3-5H,2,16H2;1H
InChIKeyWBALJVRTAOIGEP-UHFFFAOYSA-N
XLogP5.82
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.84
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(5-fluoro-2-isocyano-4-pyridinyl)-5-(trifluoromethyl)pyrazine;[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]methanamine;hydrochloride with MolForge

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Related Compounds

4-(aminomethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]phenol
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CID 122489994
methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride
CID 118008295
[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine
CID 122490195
2-fluoro-6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine
CID 140733553
[5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methanol
CID 125488061
2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-[4-(difluoromethyl)phenyl]-5-fluoro-2-isocyanopyridine
CID 160962825
[5-(2,2-difluoropropoxy)-4-methyl-2-pyridinyl]methanamine;hydrochloride
CID 90118862
[5-iodo-4-(trifluoromethyl)-2-pyridinyl]methanamine
CID 130849064
4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
CID 160960964
[5-fluoro-2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methanamine
CID 171787037
2-[(4-fluoropiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrazine;hydrochloride
CID 163385872

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-isocyano-4-pyridinyl)-5-(trifluoromethyl)pyrazine;[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]methanamine;hydrochloride?
The IUPAC name of 2-(5-fluoro-2-isocyano-4-pyridinyl)-5-(trifluoromethyl)pyrazine;[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]methanamine;hydrochloride (CID 160822674) is 2-(5-fluoro-2-isocyano-4-pyridinyl)-5-(trifluoromethyl)pyrazine;[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]methanamine;hydrochloride.
What is the SMILES notation for 2-(5-fluoro-2-isocyano-4-pyridinyl)-5-(trifluoromethyl)pyrazine;[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]methanamine;hydrochloride?
The canonical SMILES for 2-(5-fluoro-2-isocyano-4-pyridinyl)-5-(trifluoromethyl)pyrazine;[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]methanamine;hydrochloride is Cl.NCc1cc(-c2cnc(C(F)(F)F)cn2)c(F)cn1.[C-]#[N+]c1cc(-c2cnc(C(F)(F)F)cn2)c(F)cn1.
What is the InChIKey of 2-(5-fluoro-2-isocyano-4-pyridinyl)-5-(trifluoromethyl)pyrazine;[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]methanamine;hydrochloride?
The InChIKey is WBALJVRTAOIGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F4N4.C11H8F4N4.ClH/c1-16-10-2-6(7(12)3-19-10)8-4-18-9(5-17-8)11(13,14)15;12-8-3-17-6(2-16)1-7(8)9-4-19-10(5-18-9)11(13,14)15;/h2-5H;1,3-5H,2,16H2;1H.
What are the key properties of 2-(5-fluoro-2-isocyano-4-pyridinyl)-5-(trifluoromethyl)pyrazine;[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]methanamine;hydrochloride?
2-(5-fluoro-2-isocyano-4-pyridinyl)-5-(trifluoromethyl)pyrazine;[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]methanamine;hydrochloride has a molecular weight of 576.84 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-isocyano-4-pyridinyl)-5-(trifluoromethyl)pyrazine;[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]methanamine;hydrochloride is sourced from PubChem (CID 160822674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).