3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[(2E,4E)-6-methyl-5-(trifluoromethyl)hepta-2,4-dien-3-yl]cyclohexa-1,5-diene-1-carboxamide

C25H25F3N4O — CID 143497317

About 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[(2E,4E)-6-methyl-5-(trifluoromethyl)hepta-2,4-dien-3-yl]cyclohexa-1,5-diene-1-carboxamide

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[(2E,4E)-6-methyl-5-(trifluoromethyl)hepta-2,4-dien-3-yl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 143497317) has the molecular formula C25H25F3N4O and a molecular weight of 454.50 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[(2E,4E)-6-methyl-5-(trifluoromethyl)hepta-2,4-dien-3-yl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

• Compound Name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[(2E,4E)-6-methyl-5-(trifluoromethyl)hepta-2,4-dien-3-yl]cyclohexa-1,5-diene-1-carboxamide
• PubChem CID: 143497317
• Molecular Formula: C25H25F3N4O
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.20
• IUPAC Name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[(2E,4E)-6-methyl-5-(trifluoromethyl)hepta-2,4-dien-3-yl]cyclohexa-1,5-diene-1-carboxamide
• SMILES: C/C=C(\C=C(/C(C)C)C(F)(F)F)NC(=O)C1=CC(C#Cc2cnc3cccnn23)CC=C1C
• InChI: InChI=1S/C25H25F3N4O/c1-5-19(14-22(16(2)3)25(26,27)28)31-24(33)21-13-18(9-8-17(21)4)10-11-20-15-29-23-7-6-12-30-32(20)23/h5-8,12-16,18H,9H2,1-4H3,(H,31,33)/b19-5-,22-14+
• InChIKey: FPHPJKPSVRRHTJ-KHGJYTAZSA-N
• XLogP: 5.14
• TPSA: 59.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.50
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[(2E,4E)-6-methyl-5-(trifluoromethyl)hepta-2,4-dien-3-yl]cyclohexa-1,5-diene-1-carboxamide?

The IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[(2E,4E)-6-methyl-5-(trifluoromethyl)hepta-2,4-dien-3-yl]cyclohexa-1,5-diene-1-carboxamide (CID 143497317) is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[(2E,4E)-6-methyl-5-(trifluoromethyl)hepta-2,4-dien-3-yl]cyclohexa-1,5-diene-1-carboxamide.

What is the SMILES notation for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[(2E,4E)-6-methyl-5-(trifluoromethyl)hepta-2,4-dien-3-yl]cyclohexa-1,5-diene-1-carboxamide?

The canonical SMILES for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[(2E,4E)-6-methyl-5-(trifluoromethyl)hepta-2,4-dien-3-yl]cyclohexa-1,5-diene-1-carboxamide is C/C=C(\C=C(/C(C)C)C(F)(F)F)NC(=O)C1=CC(C#Cc2cnc3cccnn23)CC=C1C.

What is the InChIKey of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[(2E,4E)-6-methyl-5-(trifluoromethyl)hepta-2,4-dien-3-yl]cyclohexa-1,5-diene-1-carboxamide?

The InChIKey is FPHPJKPSVRRHTJ-KHGJYTAZSA-N. The full InChI is InChI=1S/C25H25F3N4O/c1-5-19(14-22(16(2)3)25(26,27)28)31-24(33)21-13-18(9-8-17(21)4)10-11-20-15-29-23-7-6-12-30-32(20)23/h5-8,12-16,18H,9H2,1-4H3,(H,31,33)/b19-5-,22-14+.

What are the key properties of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[(2E,4E)-6-methyl-5-(trifluoromethyl)hepta-2,4-dien-3-yl]cyclohexa-1,5-diene-1-carboxamide?

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[(2E,4E)-6-methyl-5-(trifluoromethyl)hepta-2,4-dien-3-yl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 454.50 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[(2E,4E)-6-methyl-5-(trifluoromethyl)hepta-2,4-dien-3-yl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 143497317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).