5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-fluoro-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;tetrakis(2,2,2-trifluoroacetic acid)

C103H104F13N29O16 — CID 157357735

About 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-fluoro-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;tetrakis(2,2,2-trifluoroacetic acid)

5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-fluoro-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 157357735) has the molecular formula C103H104F13N29O16 and a molecular weight of 2251.13 g/mol. Its IUPAC name is 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-fluoro-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-fluoro-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 157357735
• Molecular Formula: C103H104F13N29O16
• Molecular Weight: 2251.13 g/mol
• Exact Mass: 2249.80
• IUPAC Name: 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-fluoro-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2cnn(Cc3c(C#N)cc(C(=O)NC)cc3C#N)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cnn(Cc3c(C#N)cc(C(=O)NC)cc3OCC)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cnn(Cc3c(F)cc(C(=O)NC)cc3C#N)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cnn(Cc3ccc(N)nc3)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H29N7O3.C25H24N8O2.C24H24FN7O2.C20H23N7O.4C2HF3O2/c1-4-6-12-32-23-21(30-26(32)31-10-8-7-9-11-31)16-29-33(25(23)35)17-20-19(15-27)13-18(24(34)28-3)14-22(20)36-5-2;1-3-4-10-32-22-21(30-25(32)31-8-6-5-7-9-31)15-29-33(24(22)35)16-20-18(13-26)11-17(23(34)28-2)12-19(20)14-27;1-3-4-10-31-21-20(29-24(31)30-8-6-5-7-9-30)14-28-32(23(21)34)15-18-17(13-26)11-16(12-19(18)25)22(33)27-2;1-2-3-11-26-18-16(24-20(26)25-9-5-4-6-10-25)13-23-27(19(18)28)14-15-7-8-17(21)22-12-15;4*3-2(4,5)1(6)7/h13-14,16H,5,7-12,17H2,1-3H3,(H,28,34);11-12,15H,5-10,16H2,1-2H3,(H,28,34);11-12,14H,5-10,15H2,1-2H3,(H,27,33);7-8,12-13H,4-6,9-11,14H2,1H3,(H2,21,22);4*(H,6,7)
• InChIKey: PZMJQTDRUJLVMR-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 603.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 21
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2251.13
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-fluoro-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-fluoro-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;tetrakis(2,2,2-trifluoroacetic acid) (CID 157357735) is 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-fluoro-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-fluoro-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-fluoro-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2cnn(Cc3c(C#N)cc(C(=O)NC)cc3C#N)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cnn(Cc3c(C#N)cc(C(=O)NC)cc3OCC)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cnn(Cc3c(F)cc(C(=O)NC)cc3C#N)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cnn(Cc3ccc(N)nc3)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-fluoro-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is PZMJQTDRUJLVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3.C25H24N8O2.C24H24FN7O2.C20H23N7O.4C2HF3O2/c1-4-6-12-32-23-21(30-26(32)31-10-8-7-9-11-31)16-29-33(25(23)35)17-20-19(15-27)13-18(24(34)28-3)14-22(20)36-5-2;1-3-4-10-32-22-21(30-25(32)31-8-6-5-7-9-31)15-29-33(24(22)35)16-20-18(13-26)11-17(23(34)28-2)12-19(20)14-27;1-3-4-10-31-21-20(29-24(31)30-8-6-5-7-9-30)14-28-32(23(21)34)15-18-17(13-26)11-16(12-19(18)25)22(33)27-2;1-2-3-11-26-18-16(24-20(26)25-9-5-4-6-10-25)13-23-27(19(18)28)14-15-7-8-17(21)22-12-15;4*3-2(4,5)1(6)7/h13-14,16H,5,7-12,17H2,1-3H3,(H,28,34);11-12,15H,5-10,16H2,1-2H3,(H,28,34);11-12,14H,5-10,15H2,1-2H3,(H,27,33);7-8,12-13H,4-6,9-11,14H2,1H3,(H2,21,22);4*(H,6,7).

What are the key properties of 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-fluoro-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;tetrakis(2,2,2-trifluoroacetic acid)?

5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-fluoro-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2251.13 g/mol, XLogP of 10.23, 21 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-fluoro-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157357735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).