ethyl 2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]acetate

C16H19F2N3O3 — CID 166454588

IUPACethyl 2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]acetate
SMILESCCOC(=O)Cn1nc(C(C)C)c2nc(C(C)(F)F)ccc2c1=O
InChIInChI=1S/C16H19F2N3O3/c1-5-24-12(22)8-21-15(23)10-6-7-11(16(4,17)18)19-14(10)13(20-21)9(2)3/h6-7,9H,5,8H2,1-4H3
InChIKeyPHSYBHGNPNUECQ-UHFFFAOYSA-N
MW339.34 g/mol
LogP2.59
Rot. Bonds5

About ethyl 2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]acetate

ethyl 2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]acetate (PubChem CID 166454588) has the molecular formula C16H19F2N3O3 and a molecular weight of 339.34 g/mol. Its IUPAC name is ethyl 2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]acetate
PubChem CID166454588
Molecular FormulaC16H19F2N3O3
Molecular Weight339.34 g/mol
Exact Mass339.14
IUPAC Nameethyl 2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]acetate
SMILESCCOC(=O)Cn1nc(C(C)C)c2nc(C(C)(F)F)ccc2c1=O
InChIInChI=1S/C16H19F2N3O3/c1-5-24-12(22)8-21-15(23)10-6-7-11(16(4,17)18)19-14(10)13(20-21)9(2)3/h6-7,9H,5,8H2,1-4H3
InChIKeyPHSYBHGNPNUECQ-UHFFFAOYSA-N
XLogP2.59
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]acetate?
The IUPAC name of ethyl 2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]acetate (CID 166454588) is ethyl 2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]acetate?
The canonical SMILES for ethyl 2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]acetate is CCOC(=O)Cn1nc(C(C)C)c2nc(C(C)(F)F)ccc2c1=O.
What is the InChIKey of ethyl 2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]acetate?
The InChIKey is PHSYBHGNPNUECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O3/c1-5-24-12(22)8-21-15(23)10-6-7-11(16(4,17)18)19-14(10)13(20-21)9(2)3/h6-7,9H,5,8H2,1-4H3.
What are the key properties of ethyl 2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]acetate?
ethyl 2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]acetate has a molecular weight of 339.34 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]acetate is sourced from PubChem (CID 166454588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).