1-(2-chloro-2,2-difluoroethanimidoyl)-5-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]pyrazin-2-imine

C15H13ClF5N5O — CID 171925529

IUPAC1-(2-chloro-2,2-difluoroethanimidoyl)-5-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]pyrazin-2-imine
SMILES[H]/N=C(/n1cc(-c2ccc(OC(C)(C)C(F)(F)F)nc2)nc/c1=N\[H])C(F)(F)Cl
InChIInChI=1S/C15H13ClF5N5O/c1-13(2,15(19,20)21)27-11-4-3-8(5-25-11)9-7-26(10(22)6-24-9)12(23)14(16,17)18/h3-7,22-23H,1-2H3/b22-10+,23-12+
InChIKeyYGSJYHMKANDFFZ-NJZYOKEHSA-N
MW409.75 g/mol
LogP3.80
Rot. Bonds4

About 1-(2-chloro-2,2-difluoroethanimidoyl)-5-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]pyrazin-2-imine

1-(2-chloro-2,2-difluoroethanimidoyl)-5-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]pyrazin-2-imine (PubChem CID 171925529) has the molecular formula C15H13ClF5N5O and a molecular weight of 409.75 g/mol. Its IUPAC name is 1-(2-chloro-2,2-difluoroethanimidoyl)-5-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]pyrazin-2-imine.

Molecular Properties

Compound Name1-(2-chloro-2,2-difluoroethanimidoyl)-5-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]pyrazin-2-imine
PubChem CID171925529
Molecular FormulaC15H13ClF5N5O
Molecular Weight409.75 g/mol
Exact Mass409.07
IUPAC Name1-(2-chloro-2,2-difluoroethanimidoyl)-5-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]pyrazin-2-imine
SMILES[H]/N=C(/n1cc(-c2ccc(OC(C)(C)C(F)(F)F)nc2)nc/c1=N\[H])C(F)(F)Cl
InChIInChI=1S/C15H13ClF5N5O/c1-13(2,15(19,20)21)27-11-4-3-8(5-25-11)9-7-26(10(22)6-24-9)12(23)14(16,17)18/h3-7,22-23H,1-2H3/b22-10+,23-12+
InChIKeyYGSJYHMKANDFFZ-NJZYOKEHSA-N
XLogP3.80
TPSA87.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.75
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-2,2-difluoroethanimidoyl)-5-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]pyrazin-2-imine?
The IUPAC name of 1-(2-chloro-2,2-difluoroethanimidoyl)-5-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]pyrazin-2-imine (CID 171925529) is 1-(2-chloro-2,2-difluoroethanimidoyl)-5-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]pyrazin-2-imine.
What is the SMILES notation for 1-(2-chloro-2,2-difluoroethanimidoyl)-5-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]pyrazin-2-imine?
The canonical SMILES for 1-(2-chloro-2,2-difluoroethanimidoyl)-5-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]pyrazin-2-imine is [H]/N=C(/n1cc(-c2ccc(OC(C)(C)C(F)(F)F)nc2)nc/c1=N\[H])C(F)(F)Cl.
What is the InChIKey of 1-(2-chloro-2,2-difluoroethanimidoyl)-5-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]pyrazin-2-imine?
The InChIKey is YGSJYHMKANDFFZ-NJZYOKEHSA-N. The full InChI is InChI=1S/C15H13ClF5N5O/c1-13(2,15(19,20)21)27-11-4-3-8(5-25-11)9-7-26(10(22)6-24-9)12(23)14(16,17)18/h3-7,22-23H,1-2H3/b22-10+,23-12+.
What are the key properties of 1-(2-chloro-2,2-difluoroethanimidoyl)-5-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]pyrazin-2-imine?
1-(2-chloro-2,2-difluoroethanimidoyl)-5-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]pyrazin-2-imine has a molecular weight of 409.75 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-2,2-difluoroethanimidoyl)-5-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]pyrazin-2-imine is sourced from PubChem (CID 171925529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).