2-[4-(4-methoxyphenoxy)phenyl]-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide

C29H32F3N5O4 — CID 167270237

About 2-[4-(4-methoxyphenoxy)phenyl]-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide

2-[4-(4-methoxyphenoxy)phenyl]-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 167270237) has the molecular formula C29H32F3N5O4 and a molecular weight of 571.60 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenoxy)phenyl]-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(4-methoxyphenoxy)phenyl]-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 167270237
• Molecular Formula: C29H32F3N5O4
• Molecular Weight: 571.60 g/mol
• Exact Mass: 571.24
• IUPAC Name: 2-[4-(4-methoxyphenoxy)phenyl]-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: COc1ccc(Oc2ccc(-c3nc4n(c3C(N)=O)NCCC4C3CCN(C(O)/C=C/C(F)(F)F)CC3)cc2)cc1
• InChI: InChI=1S/C29H32F3N5O4/c1-40-20-6-8-22(9-7-20)41-21-4-2-19(3-5-21)25-26(27(33)39)37-28(35-25)23(11-15-34-37)18-12-16-36(17-13-18)24(38)10-14-29(30,31)32/h2-10,14,18,23-24,34,38H,11-13,15-17H2,1H3,(H2,33,39)/b14-10+
• InChIKey: OTJCRMFJUKCDMY-GXDHUFHOSA-N
• XLogP: 4.63
• TPSA: 114.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.60
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenoxy)phenyl]-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 2-[4-(4-methoxyphenoxy)phenyl]-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide (CID 167270237) is 2-[4-(4-methoxyphenoxy)phenyl]-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 2-[4-(4-methoxyphenoxy)phenyl]-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 2-[4-(4-methoxyphenoxy)phenyl]-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide is COc1ccc(Oc2ccc(-c3nc4n(c3C(N)=O)NCCC4C3CCN(C(O)/C=C/C(F)(F)F)CC3)cc2)cc1.

What is the InChIKey of 2-[4-(4-methoxyphenoxy)phenyl]-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is OTJCRMFJUKCDMY-GXDHUFHOSA-N. The full InChI is InChI=1S/C29H32F3N5O4/c1-40-20-6-8-22(9-7-20)41-21-4-2-19(3-5-21)25-26(27(33)39)37-28(35-25)23(11-15-34-37)18-12-16-36(17-13-18)24(38)10-14-29(30,31)32/h2-10,14,18,23-24,34,38H,11-13,15-17H2,1H3,(H2,33,39)/b14-10+.

What are the key properties of 2-[4-(4-methoxyphenoxy)phenyl]-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide?

2-[4-(4-methoxyphenoxy)phenyl]-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 571.60 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-methoxyphenoxy)phenyl]-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 167270237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).