methyl 3-[(6-aminopyridazin-3-yl)methyl]-5-(difluoromethyl)-2-oxopiperidine-3-carboxylate

C13H16F2N4O3 — CID 170340015

IUPACmethyl 3-[(6-aminopyridazin-3-yl)methyl]-5-(difluoromethyl)-2-oxopiperidine-3-carboxylate
SMILESCOC(=O)C1(Cc2ccc(N)nn2)CC(C(F)F)CNC1=O
InChIInChI=1S/C13H16F2N4O3/c1-22-12(21)13(5-8-2-3-9(16)19-18-8)4-7(10(14)15)6-17-11(13)20/h2-3,7,10H,4-6H2,1H3,(H2,16,19)(H,17,20)
InChIKeyYHBOPJDMZGVJSR-UHFFFAOYSA-N
MW314.29 g/mol
LogP0.16
Rot. Bonds4

About methyl 3-[(6-aminopyridazin-3-yl)methyl]-5-(difluoromethyl)-2-oxopiperidine-3-carboxylate

methyl 3-[(6-aminopyridazin-3-yl)methyl]-5-(difluoromethyl)-2-oxopiperidine-3-carboxylate (PubChem CID 170340015) has the molecular formula C13H16F2N4O3 and a molecular weight of 314.29 g/mol. Its IUPAC name is methyl 3-[(6-aminopyridazin-3-yl)methyl]-5-(difluoromethyl)-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(6-aminopyridazin-3-yl)methyl]-5-(difluoromethyl)-2-oxopiperidine-3-carboxylate
PubChem CID170340015
Molecular FormulaC13H16F2N4O3
Molecular Weight314.29 g/mol
Exact Mass314.12
IUPAC Namemethyl 3-[(6-aminopyridazin-3-yl)methyl]-5-(difluoromethyl)-2-oxopiperidine-3-carboxylate
SMILESCOC(=O)C1(Cc2ccc(N)nn2)CC(C(F)F)CNC1=O
InChIInChI=1S/C13H16F2N4O3/c1-22-12(21)13(5-8-2-3-9(16)19-18-8)4-7(10(14)15)6-17-11(13)20/h2-3,7,10H,4-6H2,1H3,(H2,16,19)(H,17,20)
InChIKeyYHBOPJDMZGVJSR-UHFFFAOYSA-N
XLogP0.16
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-aminopyridazin-3-yl)methyl]-5-(difluoromethyl)-2-oxopiperidine-3-carboxylate?
The IUPAC name of methyl 3-[(6-aminopyridazin-3-yl)methyl]-5-(difluoromethyl)-2-oxopiperidine-3-carboxylate (CID 170340015) is methyl 3-[(6-aminopyridazin-3-yl)methyl]-5-(difluoromethyl)-2-oxopiperidine-3-carboxylate.
What is the SMILES notation for methyl 3-[(6-aminopyridazin-3-yl)methyl]-5-(difluoromethyl)-2-oxopiperidine-3-carboxylate?
The canonical SMILES for methyl 3-[(6-aminopyridazin-3-yl)methyl]-5-(difluoromethyl)-2-oxopiperidine-3-carboxylate is COC(=O)C1(Cc2ccc(N)nn2)CC(C(F)F)CNC1=O.
What is the InChIKey of methyl 3-[(6-aminopyridazin-3-yl)methyl]-5-(difluoromethyl)-2-oxopiperidine-3-carboxylate?
The InChIKey is YHBOPJDMZGVJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4O3/c1-22-12(21)13(5-8-2-3-9(16)19-18-8)4-7(10(14)15)6-17-11(13)20/h2-3,7,10H,4-6H2,1H3,(H2,16,19)(H,17,20).
What are the key properties of methyl 3-[(6-aminopyridazin-3-yl)methyl]-5-(difluoromethyl)-2-oxopiperidine-3-carboxylate?
methyl 3-[(6-aminopyridazin-3-yl)methyl]-5-(difluoromethyl)-2-oxopiperidine-3-carboxylate has a molecular weight of 314.29 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-aminopyridazin-3-yl)methyl]-5-(difluoromethyl)-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 170340015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).