2-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline

C23H17F3N4O — CID 58546760

IUPAC2-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline
SMILESFC(F)(F)Oc1cccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)c1
InChIInChI=1S/C23H17F3N4O/c24-23(25,26)31-18-6-3-5-16(12-18)21-22(28-11-10-27-21)17-13-30(14-17)20-9-8-15-4-1-2-7-19(15)29-20/h1-12,17H,13-14H2
InChIKeyQDFOXXZCRDKWDI-UHFFFAOYSA-N
MW422.41 g/mol
LogP5.19
Rot. Bonds4

About 2-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline

2-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline (PubChem CID 58546760) has the molecular formula C23H17F3N4O and a molecular weight of 422.41 g/mol. Its IUPAC name is 2-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline.

Molecular Properties

Compound Name2-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline
PubChem CID58546760
Molecular FormulaC23H17F3N4O
Molecular Weight422.41 g/mol
Exact Mass422.14
IUPAC Name2-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline
SMILESFC(F)(F)Oc1cccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)c1
InChIInChI=1S/C23H17F3N4O/c24-23(25,26)31-18-6-3-5-16(12-18)21-22(28-11-10-27-21)17-13-30(14-17)20-9-8-15-4-1-2-7-19(15)29-20/h1-12,17H,13-14H2
InChIKeyQDFOXXZCRDKWDI-UHFFFAOYSA-N
XLogP5.19
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline?
The IUPAC name of 2-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline (CID 58546760) is 2-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline.
What is the SMILES notation for 2-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline?
The canonical SMILES for 2-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline is FC(F)(F)Oc1cccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)c1.
What is the InChIKey of 2-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline?
The InChIKey is QDFOXXZCRDKWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O/c24-23(25,26)31-18-6-3-5-16(12-18)21-22(28-11-10-27-21)17-13-30(14-17)20-9-8-15-4-1-2-7-19(15)29-20/h1-12,17H,13-14H2.
What are the key properties of 2-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline?
2-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline has a molecular weight of 422.41 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline is sourced from PubChem (CID 58546760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).