2,2,2-trifluoro-N-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylacetamide

C28H27F4N7O — CID 58335472

About 2,2,2-trifluoro-N-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylacetamide

2,2,2-trifluoro-N-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 58335472) has the molecular formula C28H27F4N7O and a molecular weight of 553.56 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylacetamide
• PubChem CID: 58335472
• Molecular Formula: C28H27F4N7O
• Molecular Weight: 553.56 g/mol
• Exact Mass: 553.22
• IUPAC Name: 2,2,2-trifluoro-N-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylacetamide
• SMILES: CN(C(=O)C(F)(F)F)[C@@H]1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)C1
• InChI: InChI=1S/C28H27F4N7O/c1-36(27(40)28(30,31)32)20-12-14-37(17-20)25-9-3-7-21(34-25)23-16-33-24-10-11-26(35-39(23)24)38-13-4-8-22(38)18-5-2-6-19(29)15-18/h2-3,5-7,9-11,15-16,20,22H,4,8,12-14,17H2,1H3/t20-,22-/m1/s1
• InChIKey: QEZRJUXACYLTRO-IFMALSPDSA-N
• XLogP: 4.87
• TPSA: 69.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.56
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylacetamide?

The IUPAC name of 2,2,2-trifluoro-N-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylacetamide (CID 58335472) is 2,2,2-trifluoro-N-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylacetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylacetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylacetamide is CN(C(=O)C(F)(F)F)[C@@H]1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)C1.

What is the InChIKey of 2,2,2-trifluoro-N-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylacetamide?

The InChIKey is QEZRJUXACYLTRO-IFMALSPDSA-N. The full InChI is InChI=1S/C28H27F4N7O/c1-36(27(40)28(30,31)32)20-12-14-37(17-20)25-9-3-7-21(34-25)23-16-33-24-10-11-26(35-39(23)24)38-13-4-8-22(38)18-5-2-6-19(29)15-18/h2-3,5-7,9-11,15-16,20,22H,4,8,12-14,17H2,1H3/t20-,22-/m1/s1.

What are the key properties of 2,2,2-trifluoro-N-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylacetamide?

2,2,2-trifluoro-N-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 553.56 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 58335472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).