3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one

C16H20F3N5O — CID 58638164

IUPAC3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one
SMILESCC#CCn1c(N2CCCCC2)nc2c1C(=O)N(C)NC2C(F)(F)F
InChIInChI=1S/C16H20F3N5O/c1-3-4-10-24-12-11(20-15(24)23-8-6-5-7-9-23)13(16(17,18)19)21-22(2)14(12)25/h13,21H,5-10H2,1-2H3
InChIKeyVILFEMQSTPQZJY-UHFFFAOYSA-N
MW355.36 g/mol
LogP2.09
Rot. Bonds2

About 3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one

3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one (PubChem CID 58638164) has the molecular formula C16H20F3N5O and a molecular weight of 355.36 g/mol. Its IUPAC name is 3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one
PubChem CID58638164
Molecular FormulaC16H20F3N5O
Molecular Weight355.36 g/mol
Exact Mass355.16
IUPAC Name3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one
SMILESCC#CCn1c(N2CCCCC2)nc2c1C(=O)N(C)NC2C(F)(F)F
InChIInChI=1S/C16H20F3N5O/c1-3-4-10-24-12-11(20-15(24)23-8-6-5-7-9-23)13(16(17,18)19)21-22(2)14(12)25/h13,21H,5-10H2,1-2H3
InChIKeyVILFEMQSTPQZJY-UHFFFAOYSA-N
XLogP2.09
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one (CID 58638164) is 3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one is CC#CCn1c(N2CCCCC2)nc2c1C(=O)N(C)NC2C(F)(F)F.
What is the InChIKey of 3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one?
The InChIKey is VILFEMQSTPQZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O/c1-3-4-10-24-12-11(20-15(24)23-8-6-5-7-9-23)13(16(17,18)19)21-22(2)14(12)25/h13,21H,5-10H2,1-2H3.
What are the key properties of 3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one?
3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one has a molecular weight of 355.36 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 58638164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).