2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]-N-(6-imino-1-methanimidoylpyridazin-3-yl)acetamide

C19H20F2N8O2 — CID 166454632

IUPAC2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]-N-(6-imino-1-methanimidoylpyridazin-3-yl)acetamide
SMILES[H]/N=C/n1nc(NC(=O)Cn2nc(C(C)C)c3nc(C(C)(F)F)ccc3c2=O)cc/c1=N\[H]
InChIInChI=1S/C19H20F2N8O2/c1-10(2)16-17-11(4-5-12(24-17)19(3,20)21)18(31)28(27-16)8-15(30)25-14-7-6-13(23)29(9-22)26-14/h4-7,9-10,22-23H,8H2,1-3H3,(H,25,26,30)/b22-9+,23-13+
InChIKeyKGJBLILOZVGGHS-HHYRAZJESA-N
MW430.42 g/mol
LogP1.80
Rot. Bonds6

About 2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]-N-(6-imino-1-methanimidoylpyridazin-3-yl)acetamide

2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]-N-(6-imino-1-methanimidoylpyridazin-3-yl)acetamide (PubChem CID 166454632) has the molecular formula C19H20F2N8O2 and a molecular weight of 430.42 g/mol. Its IUPAC name is 2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]-N-(6-imino-1-methanimidoylpyridazin-3-yl)acetamide.

Molecular Properties

Compound Name2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]-N-(6-imino-1-methanimidoylpyridazin-3-yl)acetamide
PubChem CID166454632
Molecular FormulaC19H20F2N8O2
Molecular Weight430.42 g/mol
Exact Mass430.17
IUPAC Name2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]-N-(6-imino-1-methanimidoylpyridazin-3-yl)acetamide
SMILES[H]/N=C/n1nc(NC(=O)Cn2nc(C(C)C)c3nc(C(C)(F)F)ccc3c2=O)cc/c1=N\[H]
InChIInChI=1S/C19H20F2N8O2/c1-10(2)16-17-11(4-5-12(24-17)19(3,20)21)18(31)28(27-16)8-15(30)25-14-7-6-13(23)29(9-22)26-14/h4-7,9-10,22-23H,8H2,1-3H3,(H,25,26,30)/b22-9+,23-13+
InChIKeyKGJBLILOZVGGHS-HHYRAZJESA-N
XLogP1.80
TPSA142.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]-N-(6-imino-1-methanimidoylpyridazin-3-yl)acetamide?
The IUPAC name of 2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]-N-(6-imino-1-methanimidoylpyridazin-3-yl)acetamide (CID 166454632) is 2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]-N-(6-imino-1-methanimidoylpyridazin-3-yl)acetamide.
What is the SMILES notation for 2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]-N-(6-imino-1-methanimidoylpyridazin-3-yl)acetamide?
The canonical SMILES for 2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]-N-(6-imino-1-methanimidoylpyridazin-3-yl)acetamide is [H]/N=C/n1nc(NC(=O)Cn2nc(C(C)C)c3nc(C(C)(F)F)ccc3c2=O)cc/c1=N\[H].
What is the InChIKey of 2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]-N-(6-imino-1-methanimidoylpyridazin-3-yl)acetamide?
The InChIKey is KGJBLILOZVGGHS-HHYRAZJESA-N. The full InChI is InChI=1S/C19H20F2N8O2/c1-10(2)16-17-11(4-5-12(24-17)19(3,20)21)18(31)28(27-16)8-15(30)25-14-7-6-13(23)29(9-22)26-14/h4-7,9-10,22-23H,8H2,1-3H3,(H,25,26,30)/b22-9+,23-13+.
What are the key properties of 2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]-N-(6-imino-1-methanimidoylpyridazin-3-yl)acetamide?
2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]-N-(6-imino-1-methanimidoylpyridazin-3-yl)acetamide has a molecular weight of 430.42 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]-N-(6-imino-1-methanimidoylpyridazin-3-yl)acetamide is sourced from PubChem (CID 166454632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).