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

C17H13F4N5O3 — CID 148884333

IUPAC2-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
SMILESCOc1ncc(Cn2nc(-c3cnc(OCC(F)(F)F)nc3)ccc2=O)cc1F
InChIInChI=1S/C17H13F4N5O3/c1-28-15-12(18)4-10(5-22-15)8-26-14(27)3-2-13(25-26)11-6-23-16(24-7-11)29-9-17(19,20)21/h2-7H,8-9H2,1H3
InChIKeyPDRPAECJNRAMMK-UHFFFAOYSA-N
MW411.32 g/mol
LogP2.23
Rot. Bonds6

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

2-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one (PubChem CID 148884333) has the molecular formula C17H13F4N5O3 and a molecular weight of 411.32 g/mol. Its IUPAC name is 2-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
PubChem CID148884333
Molecular FormulaC17H13F4N5O3
Molecular Weight411.32 g/mol
Exact Mass411.10
IUPAC Name2-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
SMILESCOc1ncc(Cn2nc(-c3cnc(OCC(F)(F)F)nc3)ccc2=O)cc1F
InChIInChI=1S/C17H13F4N5O3/c1-28-15-12(18)4-10(5-22-15)8-26-14(27)3-2-13(25-26)11-6-23-16(24-7-11)29-9-17(19,20)21/h2-7H,8-9H2,1H3
InChIKeyPDRPAECJNRAMMK-UHFFFAOYSA-N
XLogP2.23
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?
The IUPAC name of 2-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one (CID 148884333) is 2-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one.
What is the SMILES notation for 2-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?
The canonical SMILES for 2-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one is COc1ncc(Cn2nc(-c3cnc(OCC(F)(F)F)nc3)ccc2=O)cc1F.
What is the InChIKey of 2-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?
The InChIKey is PDRPAECJNRAMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N5O3/c1-28-15-12(18)4-10(5-22-15)8-26-14(27)3-2-13(25-26)11-6-23-16(24-7-11)29-9-17(19,20)21/h2-7H,8-9H2,1H3.
What are the key properties of 2-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?
2-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one has a molecular weight of 411.32 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one is sourced from PubChem (CID 148884333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).