3-but-2-ynyl-5-(2-oxo-2-pyridin-2-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)

C24H23F6N7O6 — CID 158160776

About 3-but-2-ynyl-5-(2-oxo-2-pyridin-2-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)

3-but-2-ynyl-5-(2-oxo-2-pyridin-2-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 158160776) has the molecular formula C24H23F6N7O6 and a molecular weight of 619.48 g/mol. Its IUPAC name is 3-but-2-ynyl-5-(2-oxo-2-pyridin-2-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-but-2-ynyl-5-(2-oxo-2-pyridin-2-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158160776
• Molecular Formula: C24H23F6N7O6
• Molecular Weight: 619.48 g/mol
• Exact Mass: 619.16
• IUPAC Name: 3-but-2-ynyl-5-(2-oxo-2-pyridin-2-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2cnn(CC(=O)c3ccccn3)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H21N7O2.2C2HF3O2/c1-2-3-10-26-18-16(24-20(26)25-11-8-21-9-12-25)13-23-27(19(18)29)14-17(28)15-6-4-5-7-22-15;2*3-2(4,5)1(6)7/h4-7,13,21H,8-12,14H2,1H3;2*(H,6,7)
• InChIKey: FWGAMFBWIWZMHB-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 172.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.48
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-5-(2-oxo-2-pyridin-2-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-but-2-ynyl-5-(2-oxo-2-pyridin-2-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid) (CID 158160776) is 3-but-2-ynyl-5-(2-oxo-2-pyridin-2-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-but-2-ynyl-5-(2-oxo-2-pyridin-2-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-but-2-ynyl-5-(2-oxo-2-pyridin-2-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2cnn(CC(=O)c3ccccn3)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-but-2-ynyl-5-(2-oxo-2-pyridin-2-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FWGAMFBWIWZMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2.2C2HF3O2/c1-2-3-10-26-18-16(24-20(26)25-11-8-21-9-12-25)13-23-27(19(18)29)14-17(28)15-6-4-5-7-22-15;2*3-2(4,5)1(6)7/h4-7,13,21H,8-12,14H2,1H3;2*(H,6,7).

What are the key properties of 3-but-2-ynyl-5-(2-oxo-2-pyridin-2-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)?

3-but-2-ynyl-5-(2-oxo-2-pyridin-2-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 619.48 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-but-2-ynyl-5-(2-oxo-2-pyridin-2-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158160776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).