2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-[3-(difluoromethyl)oxolan-3-yl]acetamide

C13H16ClF2N3O4 — CID 166147688

IUPAC2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-[3-(difluoromethyl)oxolan-3-yl]acetamide
SMILESCn1nc(Cl)c(CO)c(CC(=O)NC2(C(F)F)CCOC2)c1=O
InChIInChI=1S/C13H16ClF2N3O4/c1-19-11(22)7(8(5-20)10(14)18-19)4-9(21)17-13(12(15)16)2-3-23-6-13/h12,20H,2-6H2,1H3,(H,17,21)
InChIKeyHLYVKAAASLZMCR-UHFFFAOYSA-N
MW351.74 g/mol
LogP0.01
Rot. Bonds5

About 2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-[3-(difluoromethyl)oxolan-3-yl]acetamide

2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-[3-(difluoromethyl)oxolan-3-yl]acetamide (PubChem CID 166147688) has the molecular formula C13H16ClF2N3O4 and a molecular weight of 351.74 g/mol. Its IUPAC name is 2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-[3-(difluoromethyl)oxolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-[3-(difluoromethyl)oxolan-3-yl]acetamide
PubChem CID166147688
Molecular FormulaC13H16ClF2N3O4
Molecular Weight351.74 g/mol
Exact Mass351.08
IUPAC Name2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-[3-(difluoromethyl)oxolan-3-yl]acetamide
SMILESCn1nc(Cl)c(CO)c(CC(=O)NC2(C(F)F)CCOC2)c1=O
InChIInChI=1S/C13H16ClF2N3O4/c1-19-11(22)7(8(5-20)10(14)18-19)4-9(21)17-13(12(15)16)2-3-23-6-13/h12,20H,2-6H2,1H3,(H,17,21)
InChIKeyHLYVKAAASLZMCR-UHFFFAOYSA-N
XLogP0.01
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.74
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-[3-(difluoromethyl)oxolan-3-yl]acetamide?
The IUPAC name of 2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-[3-(difluoromethyl)oxolan-3-yl]acetamide (CID 166147688) is 2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-[3-(difluoromethyl)oxolan-3-yl]acetamide.
What is the SMILES notation for 2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-[3-(difluoromethyl)oxolan-3-yl]acetamide?
The canonical SMILES for 2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-[3-(difluoromethyl)oxolan-3-yl]acetamide is Cn1nc(Cl)c(CO)c(CC(=O)NC2(C(F)F)CCOC2)c1=O.
What is the InChIKey of 2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-[3-(difluoromethyl)oxolan-3-yl]acetamide?
The InChIKey is HLYVKAAASLZMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2N3O4/c1-19-11(22)7(8(5-20)10(14)18-19)4-9(21)17-13(12(15)16)2-3-23-6-13/h12,20H,2-6H2,1H3,(H,17,21).
What are the key properties of 2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-[3-(difluoromethyl)oxolan-3-yl]acetamide?
2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-[3-(difluoromethyl)oxolan-3-yl]acetamide has a molecular weight of 351.74 g/mol, XLogP of 0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-[3-(difluoromethyl)oxolan-3-yl]acetamide is sourced from PubChem (CID 166147688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).