2-[3-[3-(3-fluoro-5-propan-2-yloxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline

C25H23FN4O — CID 58547252

IUPAC2-[3-[3-(3-fluoro-5-propan-2-yloxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline
SMILESCC(C)Oc1cc(F)cc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)c1
InChIInChI=1S/C25H23FN4O/c1-16(2)31-21-12-18(11-20(26)13-21)24-25(28-10-9-27-24)19-14-30(15-19)23-8-7-17-5-3-4-6-22(17)29-23/h3-13,16,19H,14-15H2,1-2H3
InChIKeyACALNZBAXMJCAY-UHFFFAOYSA-N
MW414.48 g/mol
LogP5.22
Rot. Bonds5

About 2-[3-[3-(3-fluoro-5-propan-2-yloxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline

2-[3-[3-(3-fluoro-5-propan-2-yloxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline (PubChem CID 58547252) has the molecular formula C25H23FN4O and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-[3-[3-(3-fluoro-5-propan-2-yloxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline.

Molecular Properties

Compound Name2-[3-[3-(3-fluoro-5-propan-2-yloxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline
PubChem CID58547252
Molecular FormulaC25H23FN4O
Molecular Weight414.48 g/mol
Exact Mass414.19
IUPAC Name2-[3-[3-(3-fluoro-5-propan-2-yloxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline
SMILESCC(C)Oc1cc(F)cc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)c1
InChIInChI=1S/C25H23FN4O/c1-16(2)31-21-12-18(11-20(26)13-21)24-25(28-10-9-27-24)19-14-30(15-19)23-8-7-17-5-3-4-6-22(17)29-23/h3-13,16,19H,14-15H2,1-2H3
InChIKeyACALNZBAXMJCAY-UHFFFAOYSA-N
XLogP5.22
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.22
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-fluoro-5-propan-2-yloxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline?
The IUPAC name of 2-[3-[3-(3-fluoro-5-propan-2-yloxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline (CID 58547252) is 2-[3-[3-(3-fluoro-5-propan-2-yloxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline.
What is the SMILES notation for 2-[3-[3-(3-fluoro-5-propan-2-yloxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline?
The canonical SMILES for 2-[3-[3-(3-fluoro-5-propan-2-yloxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline is CC(C)Oc1cc(F)cc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)c1.
What is the InChIKey of 2-[3-[3-(3-fluoro-5-propan-2-yloxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline?
The InChIKey is ACALNZBAXMJCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O/c1-16(2)31-21-12-18(11-20(26)13-21)24-25(28-10-9-27-24)19-14-30(15-19)23-8-7-17-5-3-4-6-22(17)29-23/h3-13,16,19H,14-15H2,1-2H3.
What are the key properties of 2-[3-[3-(3-fluoro-5-propan-2-yloxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline?
2-[3-[3-(3-fluoro-5-propan-2-yloxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline has a molecular weight of 414.48 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3-fluoro-5-propan-2-yloxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline is sourced from PubChem (CID 58547252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).