6-[2-(3,3-difluoro-3-iodopropoxy)pyrimidin-5-yl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one

C17H13F3IN5O2 — CID 170204533

About 6-[2-(3,3-difluoro-3-iodopropoxy)pyrimidin-5-yl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one

6-[2-(3,3-difluoro-3-iodopropoxy)pyrimidin-5-yl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one (PubChem CID 170204533) has the molecular formula C17H13F3IN5O2 and a molecular weight of 503.22 g/mol. Its IUPAC name is 6-[2-(3,3-difluoro-3-iodopropoxy)pyrimidin-5-yl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 6-[2-(3,3-difluoro-3-iodopropoxy)pyrimidin-5-yl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one
• PubChem CID: 170204533
• Molecular Formula: C17H13F3IN5O2
• Molecular Weight: 503.22 g/mol
• Exact Mass: 503.01
• IUPAC Name: 6-[2-(3,3-difluoro-3-iodopropoxy)pyrimidin-5-yl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one
• SMILES: O=c1ccc(-c2cnc(OCCC(F)(F)I)nc2)nn1Cc1cncc(F)c1
• InChI: InChI=1S/C17H13F3IN5O2/c18-13-5-11(6-22-9-13)10-26-15(27)2-1-14(25-26)12-7-23-16(24-8-12)28-4-3-17(19,20)21/h1-2,5-9H,3-4,10H2
• InChIKey: BLVBTXDFJZQTDN-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 82.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.22
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,3-difluoro-3-iodopropoxy)pyrimidin-5-yl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one?

The IUPAC name of 6-[2-(3,3-difluoro-3-iodopropoxy)pyrimidin-5-yl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one (CID 170204533) is 6-[2-(3,3-difluoro-3-iodopropoxy)pyrimidin-5-yl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one.

What is the SMILES notation for 6-[2-(3,3-difluoro-3-iodopropoxy)pyrimidin-5-yl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one?

The canonical SMILES for 6-[2-(3,3-difluoro-3-iodopropoxy)pyrimidin-5-yl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one is O=c1ccc(-c2cnc(OCCC(F)(F)I)nc2)nn1Cc1cncc(F)c1.

What is the InChIKey of 6-[2-(3,3-difluoro-3-iodopropoxy)pyrimidin-5-yl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one?

The InChIKey is BLVBTXDFJZQTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3IN5O2/c18-13-5-11(6-22-9-13)10-26-15(27)2-1-14(25-26)12-7-23-16(24-8-12)28-4-3-17(19,20)21/h1-2,5-9H,3-4,10H2.

What are the key properties of 6-[2-(3,3-difluoro-3-iodopropoxy)pyrimidin-5-yl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one?

6-[2-(3,3-difluoro-3-iodopropoxy)pyrimidin-5-yl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one has a molecular weight of 503.22 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3,3-difluoro-3-iodopropoxy)pyrimidin-5-yl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one is sourced from PubChem (CID 170204533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).