5-[1-[1-(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)ethyl]azetidin-3-yl]oxy-6-fluoro-N-methylpyridine-2-carboxamide

C22H23F2N5O3 — CID 177269542

IUPAC5-[1-[1-(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)ethyl]azetidin-3-yl]oxy-6-fluoro-N-methylpyridine-2-carboxamide
SMILESCCc1nc2ccc(C(C)N3CC(Oc4ccc(C(=O)NC)nc4F)C3)c(F)c2[nH]c1=O
InChIInChI=1S/C22H23F2N5O3/c1-4-14-22(31)28-19-15(26-14)6-5-13(18(19)23)11(2)29-9-12(10-29)32-17-8-7-16(21(30)25-3)27-20(17)24/h5-8,11-12H,4,9-10H2,1-3H3,(H,25,30)(H,28,31)
InChIKeyIVIGQJQYBOEHKR-UHFFFAOYSA-N
MW443.45 g/mol
LogP2.34
Rot. Bonds6

About 5-[1-[1-(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)ethyl]azetidin-3-yl]oxy-6-fluoro-N-methylpyridine-2-carboxamide

5-[1-[1-(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)ethyl]azetidin-3-yl]oxy-6-fluoro-N-methylpyridine-2-carboxamide (PubChem CID 177269542) has the molecular formula C22H23F2N5O3 and a molecular weight of 443.45 g/mol. Its IUPAC name is 5-[1-[1-(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)ethyl]azetidin-3-yl]oxy-6-fluoro-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[1-[1-(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)ethyl]azetidin-3-yl]oxy-6-fluoro-N-methylpyridine-2-carboxamide
PubChem CID177269542
Molecular FormulaC22H23F2N5O3
Molecular Weight443.45 g/mol
Exact Mass443.18
IUPAC Name5-[1-[1-(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)ethyl]azetidin-3-yl]oxy-6-fluoro-N-methylpyridine-2-carboxamide
SMILESCCc1nc2ccc(C(C)N3CC(Oc4ccc(C(=O)NC)nc4F)C3)c(F)c2[nH]c1=O
InChIInChI=1S/C22H23F2N5O3/c1-4-14-22(31)28-19-15(26-14)6-5-13(18(19)23)11(2)29-9-12(10-29)32-17-8-7-16(21(30)25-3)27-20(17)24/h5-8,11-12H,4,9-10H2,1-3H3,(H,25,30)(H,28,31)
InChIKeyIVIGQJQYBOEHKR-UHFFFAOYSA-N
XLogP2.34
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)ethyl]azetidin-3-yl]oxy-6-fluoro-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[1-[1-(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)ethyl]azetidin-3-yl]oxy-6-fluoro-N-methylpyridine-2-carboxamide (CID 177269542) is 5-[1-[1-(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)ethyl]azetidin-3-yl]oxy-6-fluoro-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[1-[1-(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)ethyl]azetidin-3-yl]oxy-6-fluoro-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[1-[1-(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)ethyl]azetidin-3-yl]oxy-6-fluoro-N-methylpyridine-2-carboxamide is CCc1nc2ccc(C(C)N3CC(Oc4ccc(C(=O)NC)nc4F)C3)c(F)c2[nH]c1=O.
What is the InChIKey of 5-[1-[1-(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)ethyl]azetidin-3-yl]oxy-6-fluoro-N-methylpyridine-2-carboxamide?
The InChIKey is IVIGQJQYBOEHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O3/c1-4-14-22(31)28-19-15(26-14)6-5-13(18(19)23)11(2)29-9-12(10-29)32-17-8-7-16(21(30)25-3)27-20(17)24/h5-8,11-12H,4,9-10H2,1-3H3,(H,25,30)(H,28,31).
What are the key properties of 5-[1-[1-(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)ethyl]azetidin-3-yl]oxy-6-fluoro-N-methylpyridine-2-carboxamide?
5-[1-[1-(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)ethyl]azetidin-3-yl]oxy-6-fluoro-N-methylpyridine-2-carboxamide has a molecular weight of 443.45 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)ethyl]azetidin-3-yl]oxy-6-fluoro-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 177269542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).