8-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide

C31H32N6O3 — CID 164884672

About 8-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide

8-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 164884672) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is 8-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 8-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 164884672
• Molecular Formula: C31H32N6O3
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.25
• IUPAC Name: 8-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: N#CC(=CC1CC1)C(=O)N1CCC(C2CCNn3c2nc(-c2ccc(Oc4ccccc4)cc2)c3C(N)=O)CC1
• InChI: InChI=1S/C31H32N6O3/c32-19-23(18-20-6-7-20)31(39)36-16-13-21(14-17-36)26-12-15-34-37-28(29(33)38)27(35-30(26)37)22-8-10-25(11-9-22)40-24-4-2-1-3-5-24/h1-5,8-11,18,20-21,26,34H,6-7,12-17H2,(H2,33,38)
• InChIKey: GUGQYUNQGZCXJK-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 126.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 8-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide (CID 164884672) is 8-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 8-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 8-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide is N#CC(=CC1CC1)C(=O)N1CCC(C2CCNn3c2nc(-c2ccc(Oc4ccccc4)cc2)c3C(N)=O)CC1.

What is the InChIKey of 8-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is GUGQYUNQGZCXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3/c32-19-23(18-20-6-7-20)31(39)36-16-13-21(14-17-36)26-12-15-34-37-28(29(33)38)27(35-30(26)37)22-8-10-25(11-9-22)40-24-4-2-1-3-5-24/h1-5,8-11,18,20-21,26,34H,6-7,12-17H2,(H2,33,38).

What are the key properties of 8-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide?

8-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 536.64 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 164884672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).