methyl 3-[3-(3-fluoro-1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate

C24H19FN4O2 — CID 70168836

IUPACmethyl 3-[3-(3-fluoro-1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nccnc2C2(F)CN(c3ccc4ccccc4n3)C2)c1
InChIInChI=1S/C24H19FN4O2/c1-31-23(30)18-7-4-6-17(13-18)21-22(27-12-11-26-21)24(25)14-29(15-24)20-10-9-16-5-2-3-8-19(16)28-20/h2-13H,14-15H2,1H3
InChIKeyIMQQUSKZWWDNDE-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.16
Rot. Bonds4

About methyl 3-[3-(3-fluoro-1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate

methyl 3-[3-(3-fluoro-1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate (PubChem CID 70168836) has the molecular formula C24H19FN4O2 and a molecular weight of 414.44 g/mol. Its IUPAC name is methyl 3-[3-(3-fluoro-1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(3-fluoro-1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate
PubChem CID70168836
Molecular FormulaC24H19FN4O2
Molecular Weight414.44 g/mol
Exact Mass414.15
IUPAC Namemethyl 3-[3-(3-fluoro-1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nccnc2C2(F)CN(c3ccc4ccccc4n3)C2)c1
InChIInChI=1S/C24H19FN4O2/c1-31-23(30)18-7-4-6-17(13-18)21-22(27-12-11-26-21)24(25)14-29(15-24)20-10-9-16-5-2-3-8-19(16)28-20/h2-13H,14-15H2,1H3
InChIKeyIMQQUSKZWWDNDE-UHFFFAOYSA-N
XLogP4.16
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3-fluoro-1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate?
The IUPAC name of methyl 3-[3-(3-fluoro-1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate (CID 70168836) is methyl 3-[3-(3-fluoro-1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate.
What is the SMILES notation for methyl 3-[3-(3-fluoro-1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate?
The canonical SMILES for methyl 3-[3-(3-fluoro-1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate is COC(=O)c1cccc(-c2nccnc2C2(F)CN(c3ccc4ccccc4n3)C2)c1.
What is the InChIKey of methyl 3-[3-(3-fluoro-1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate?
The InChIKey is IMQQUSKZWWDNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O2/c1-31-23(30)18-7-4-6-17(13-18)21-22(27-12-11-26-21)24(25)14-29(15-24)20-10-9-16-5-2-3-8-19(16)28-20/h2-13H,14-15H2,1H3.
What are the key properties of methyl 3-[3-(3-fluoro-1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate?
methyl 3-[3-(3-fluoro-1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate has a molecular weight of 414.44 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3-fluoro-1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate is sourced from PubChem (CID 70168836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).