tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate

C20H23FN4O3 — CID 86705405

IUPACtert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate
SMILESCNC(=O)c1ccc(-c2nccnc2C2CN(C(=O)OC(C)(C)C)C2)cc1F
InChIInChI=1S/C20H23FN4O3/c1-20(2,3)28-19(27)25-10-13(11-25)17-16(23-7-8-24-17)12-5-6-14(15(21)9-12)18(26)22-4/h5-9,13H,10-11H2,1-4H3,(H,22,26)
InChIKeyHOFZYGWKYOZJCD-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.98
Rot. Bonds3

About tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate

tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate (PubChem CID 86705405) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate
PubChem CID86705405
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Nametert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate
SMILESCNC(=O)c1ccc(-c2nccnc2C2CN(C(=O)OC(C)(C)C)C2)cc1F
InChIInChI=1S/C20H23FN4O3/c1-20(2,3)28-19(27)25-10-13(11-25)17-16(23-7-8-24-17)12-5-6-14(15(21)9-12)18(26)22-4/h5-9,13H,10-11H2,1-4H3,(H,22,26)
InChIKeyHOFZYGWKYOZJCD-UHFFFAOYSA-N
XLogP2.98
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate (CID 86705405) is tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate is CNC(=O)c1ccc(-c2nccnc2C2CN(C(=O)OC(C)(C)C)C2)cc1F.
What is the InChIKey of tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate?
The InChIKey is HOFZYGWKYOZJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-20(2,3)28-19(27)25-10-13(11-25)17-16(23-7-8-24-17)12-5-6-14(15(21)9-12)18(26)22-4/h5-9,13H,10-11H2,1-4H3,(H,22,26).
What are the key properties of tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate?
tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate has a molecular weight of 386.43 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 86705405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).