2-fluoro-1-[3-[C-(6-methoxypyrazin-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one

C19H16F4N4O3 — CID 178027650

IUPAC2-fluoro-1-[3-[C-(6-methoxypyrazin-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CC(C(=NOc2ccc(C(F)(F)F)cc2)c2cncc(OC)n2)C1
InChIInChI=1S/C19H16F4N4O3/c1-11(20)18(28)27-9-12(10-27)17(15-7-24-8-16(25-15)29-2)26-30-14-5-3-13(4-6-14)19(21,22)23/h3-8,12H,1,9-10H2,2H3
InChIKeyLLZRVHIXBKORDT-UHFFFAOYSA-N
MW424.35 g/mol
LogP3.23
Rot. Bonds6

About 2-fluoro-1-[3-[C-(6-methoxypyrazin-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one

2-fluoro-1-[3-[C-(6-methoxypyrazin-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 178027650) has the molecular formula C19H16F4N4O3 and a molecular weight of 424.35 g/mol. Its IUPAC name is 2-fluoro-1-[3-[C-(6-methoxypyrazin-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[3-[C-(6-methoxypyrazin-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one
PubChem CID178027650
Molecular FormulaC19H16F4N4O3
Molecular Weight424.35 g/mol
Exact Mass424.12
IUPAC Name2-fluoro-1-[3-[C-(6-methoxypyrazin-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CC(C(=NOc2ccc(C(F)(F)F)cc2)c2cncc(OC)n2)C1
InChIInChI=1S/C19H16F4N4O3/c1-11(20)18(28)27-9-12(10-27)17(15-7-24-8-16(25-15)29-2)26-30-14-5-3-13(4-6-14)19(21,22)23/h3-8,12H,1,9-10H2,2H3
InChIKeyLLZRVHIXBKORDT-UHFFFAOYSA-N
XLogP3.23
TPSA76.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[3-[C-(6-methoxypyrazin-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[3-[C-(6-methoxypyrazin-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one (CID 178027650) is 2-fluoro-1-[3-[C-(6-methoxypyrazin-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[3-[C-(6-methoxypyrazin-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[3-[C-(6-methoxypyrazin-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CC(C(=NOc2ccc(C(F)(F)F)cc2)c2cncc(OC)n2)C1.
What is the InChIKey of 2-fluoro-1-[3-[C-(6-methoxypyrazin-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is LLZRVHIXBKORDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N4O3/c1-11(20)18(28)27-9-12(10-27)17(15-7-24-8-16(25-15)29-2)26-30-14-5-3-13(4-6-14)19(21,22)23/h3-8,12H,1,9-10H2,2H3.
What are the key properties of 2-fluoro-1-[3-[C-(6-methoxypyrazin-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one?
2-fluoro-1-[3-[C-(6-methoxypyrazin-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 424.35 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[3-[C-(6-methoxypyrazin-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 178027650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).