2-[3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline

C24H19F3N4O — CID 58546808

IUPAC2-[3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline
SMILESCOc1cc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H19F3N4O/c1-32-19-11-16(10-18(12-19)24(25,26)27)22-23(29-9-8-28-22)17-13-31(14-17)21-7-6-15-4-2-3-5-20(15)30-21/h2-12,17H,13-14H2,1H3
InChIKeyDHGSOPWKJRYKIC-UHFFFAOYSA-N
MW436.44 g/mol
LogP5.32
Rot. Bonds4

About 2-[3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline

2-[3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline (PubChem CID 58546808) has the molecular formula C24H19F3N4O and a molecular weight of 436.44 g/mol. Its IUPAC name is 2-[3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline.

Molecular Properties

Compound Name2-[3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline
PubChem CID58546808
Molecular FormulaC24H19F3N4O
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Name2-[3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline
SMILESCOc1cc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H19F3N4O/c1-32-19-11-16(10-18(12-19)24(25,26)27)22-23(29-9-8-28-22)17-13-31(14-17)21-7-6-15-4-2-3-5-20(15)30-21/h2-12,17H,13-14H2,1H3
InChIKeyDHGSOPWKJRYKIC-UHFFFAOYSA-N
XLogP5.32
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.44
LogP ≤ 55.32
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-methoxy-5-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline?
The IUPAC name of 2-[3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline (CID 58546808) is 2-[3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline.
What is the SMILES notation for 2-[3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline?
The canonical SMILES for 2-[3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline is COc1cc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline?
The InChIKey is DHGSOPWKJRYKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O/c1-32-19-11-16(10-18(12-19)24(25,26)27)22-23(29-9-8-28-22)17-13-31(14-17)21-7-6-15-4-2-3-5-20(15)30-21/h2-12,17H,13-14H2,1H3.
What are the key properties of 2-[3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline?
2-[3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline has a molecular weight of 436.44 g/mol, XLogP of 5.32, 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-methoxy-5-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline is sourced from PubChem (CID 58546808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).