6-[6-(difluoromethoxy)-3-pyridinyl]-2-[(6-fluoro-1λ3-iodacyclohepta-3,5,7-trien-4-yl)methyl]pyridazin-3-one

C17H13F3IN3O2 — CID 163936659

IUPAC6-[6-(difluoromethoxy)-3-pyridinyl]-2-[(6-fluoro-1λ3-iodacyclohepta-3,5,7-trien-4-yl)methyl]pyridazin-3-one
SMILESO=c1ccc(-c2ccc(OC(F)F)nc2)nn1CC1=CCI=CC(F)=C1
InChIInChI=1S/C17H13F3IN3O2/c18-13-7-11(5-6-21-8-13)10-24-16(25)4-2-14(23-24)12-1-3-15(22-9-12)26-17(19)20/h1-5,7-9,17H,6,10H2
InChIKeyRNKFAJHPMARPHZ-UHFFFAOYSA-N
MW475.21 g/mol
LogP3.47
Rot. Bonds5

About 6-[6-(difluoromethoxy)-3-pyridinyl]-2-[(6-fluoro-1λ3-iodacyclohepta-3,5,7-trien-4-yl)methyl]pyridazin-3-one

6-[6-(difluoromethoxy)-3-pyridinyl]-2-[(6-fluoro-1λ3-iodacyclohepta-3,5,7-trien-4-yl)methyl]pyridazin-3-one (PubChem CID 163936659) has the molecular formula C17H13F3IN3O2 and a molecular weight of 475.21 g/mol. Its IUPAC name is 6-[6-(difluoromethoxy)-3-pyridinyl]-2-[(6-fluoro-1λ3-iodacyclohepta-3,5,7-trien-4-yl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-[6-(difluoromethoxy)-3-pyridinyl]-2-[(6-fluoro-1λ3-iodacyclohepta-3,5,7-trien-4-yl)methyl]pyridazin-3-one
PubChem CID163936659
Molecular FormulaC17H13F3IN3O2
Molecular Weight475.21 g/mol
Exact Mass475.00
IUPAC Name6-[6-(difluoromethoxy)-3-pyridinyl]-2-[(6-fluoro-1λ3-iodacyclohepta-3,5,7-trien-4-yl)methyl]pyridazin-3-one
SMILESO=c1ccc(-c2ccc(OC(F)F)nc2)nn1CC1=CCI=CC(F)=C1
InChIInChI=1S/C17H13F3IN3O2/c18-13-7-11(5-6-21-8-13)10-24-16(25)4-2-14(23-24)12-1-3-15(22-9-12)26-17(19)20/h1-5,7-9,17H,6,10H2
InChIKeyRNKFAJHPMARPHZ-UHFFFAOYSA-N
XLogP3.47
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.21
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(difluoromethoxy)-3-pyridinyl]-2-[(6-fluoro-1λ3-iodacyclohepta-3,5,7-trien-4-yl)methyl]pyridazin-3-one?
The IUPAC name of 6-[6-(difluoromethoxy)-3-pyridinyl]-2-[(6-fluoro-1λ3-iodacyclohepta-3,5,7-trien-4-yl)methyl]pyridazin-3-one (CID 163936659) is 6-[6-(difluoromethoxy)-3-pyridinyl]-2-[(6-fluoro-1λ3-iodacyclohepta-3,5,7-trien-4-yl)methyl]pyridazin-3-one.
What is the SMILES notation for 6-[6-(difluoromethoxy)-3-pyridinyl]-2-[(6-fluoro-1λ3-iodacyclohepta-3,5,7-trien-4-yl)methyl]pyridazin-3-one?
The canonical SMILES for 6-[6-(difluoromethoxy)-3-pyridinyl]-2-[(6-fluoro-1λ3-iodacyclohepta-3,5,7-trien-4-yl)methyl]pyridazin-3-one is O=c1ccc(-c2ccc(OC(F)F)nc2)nn1CC1=CCI=CC(F)=C1.
What is the InChIKey of 6-[6-(difluoromethoxy)-3-pyridinyl]-2-[(6-fluoro-1λ3-iodacyclohepta-3,5,7-trien-4-yl)methyl]pyridazin-3-one?
The InChIKey is RNKFAJHPMARPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3IN3O2/c18-13-7-11(5-6-21-8-13)10-24-16(25)4-2-14(23-24)12-1-3-15(22-9-12)26-17(19)20/h1-5,7-9,17H,6,10H2.
What are the key properties of 6-[6-(difluoromethoxy)-3-pyridinyl]-2-[(6-fluoro-1λ3-iodacyclohepta-3,5,7-trien-4-yl)methyl]pyridazin-3-one?
6-[6-(difluoromethoxy)-3-pyridinyl]-2-[(6-fluoro-1λ3-iodacyclohepta-3,5,7-trien-4-yl)methyl]pyridazin-3-one has a molecular weight of 475.21 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(difluoromethoxy)-3-pyridinyl]-2-[(6-fluoro-1λ3-iodacyclohepta-3,5,7-trien-4-yl)methyl]pyridazin-3-one is sourced from PubChem (CID 163936659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).