N-[2-(3,4-difluorophenoxy)ethyl]-6-(3,5-dimethylpyrazol-1-yl)pyrazin-2-amine

C17H17F2N5O — CID 133291797

IUPACN-[2-(3,4-difluorophenoxy)ethyl]-6-(3,5-dimethylpyrazol-1-yl)pyrazin-2-amine
SMILESCc1cc(C)n(-c2cncc(NCCOc3ccc(F)c(F)c3)n2)n1
InChIInChI=1S/C17H17F2N5O/c1-11-7-12(2)24(23-11)17-10-20-9-16(22-17)21-5-6-25-13-3-4-14(18)15(19)8-13/h3-4,7-10H,5-6H2,1-2H3,(H,21,22)
InChIKeyNWIIKLIDMKHKNF-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.05
Rot. Bonds6

About N-[2-(3,4-difluorophenoxy)ethyl]-6-(3,5-dimethylpyrazol-1-yl)pyrazin-2-amine

N-[2-(3,4-difluorophenoxy)ethyl]-6-(3,5-dimethylpyrazol-1-yl)pyrazin-2-amine (PubChem CID 133291797) has the molecular formula C17H17F2N5O and a molecular weight of 345.35 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenoxy)ethyl]-6-(3,5-dimethylpyrazol-1-yl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenoxy)ethyl]-6-(3,5-dimethylpyrazol-1-yl)pyrazin-2-amine
PubChem CID133291797
Molecular FormulaC17H17F2N5O
Molecular Weight345.35 g/mol
Exact Mass345.14
IUPAC NameN-[2-(3,4-difluorophenoxy)ethyl]-6-(3,5-dimethylpyrazol-1-yl)pyrazin-2-amine
SMILESCc1cc(C)n(-c2cncc(NCCOc3ccc(F)c(F)c3)n2)n1
InChIInChI=1S/C17H17F2N5O/c1-11-7-12(2)24(23-11)17-10-20-9-16(22-17)21-5-6-25-13-3-4-14(18)15(19)8-13/h3-4,7-10H,5-6H2,1-2H3,(H,21,22)
InChIKeyNWIIKLIDMKHKNF-UHFFFAOYSA-N
XLogP3.05
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenoxy)ethyl]-6-(3,5-dimethylpyrazol-1-yl)pyrazin-2-amine?
The IUPAC name of N-[2-(3,4-difluorophenoxy)ethyl]-6-(3,5-dimethylpyrazol-1-yl)pyrazin-2-amine (CID 133291797) is N-[2-(3,4-difluorophenoxy)ethyl]-6-(3,5-dimethylpyrazol-1-yl)pyrazin-2-amine.
What is the SMILES notation for N-[2-(3,4-difluorophenoxy)ethyl]-6-(3,5-dimethylpyrazol-1-yl)pyrazin-2-amine?
The canonical SMILES for N-[2-(3,4-difluorophenoxy)ethyl]-6-(3,5-dimethylpyrazol-1-yl)pyrazin-2-amine is Cc1cc(C)n(-c2cncc(NCCOc3ccc(F)c(F)c3)n2)n1.
What is the InChIKey of N-[2-(3,4-difluorophenoxy)ethyl]-6-(3,5-dimethylpyrazol-1-yl)pyrazin-2-amine?
The InChIKey is NWIIKLIDMKHKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5O/c1-11-7-12(2)24(23-11)17-10-20-9-16(22-17)21-5-6-25-13-3-4-14(18)15(19)8-13/h3-4,7-10H,5-6H2,1-2H3,(H,21,22).
What are the key properties of N-[2-(3,4-difluorophenoxy)ethyl]-6-(3,5-dimethylpyrazol-1-yl)pyrazin-2-amine?
N-[2-(3,4-difluorophenoxy)ethyl]-6-(3,5-dimethylpyrazol-1-yl)pyrazin-2-amine has a molecular weight of 345.35 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluorophenoxy)ethyl]-6-(3,5-dimethylpyrazol-1-yl)pyrazin-2-amine is sourced from PubChem (CID 133291797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).