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

C29H32FN7O — CID 58335771

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

N-ethyl-N-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]acetamide (PubChem CID 58335771) has the molecular formula C29H32FN7O and a molecular weight of 513.62 g/mol. Its IUPAC name is N-ethyl-N-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-ethyl-N-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]acetamide
• PubChem CID: 58335771
• Molecular Formula: C29H32FN7O
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.27
• IUPAC Name: N-ethyl-N-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]acetamide
• SMILES: CCN(C(C)=O)[C@@H]1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)C1
• InChI: InChI=1S/C29H32FN7O/c1-3-35(20(2)38)23-14-16-34(19-23)28-11-5-9-24(32-28)26-18-31-27-12-13-29(33-37(26)27)36-15-6-10-25(36)21-7-4-8-22(30)17-21/h4-5,7-9,11-13,17-18,23,25H,3,6,10,14-16,19H2,1-2H3/t23-,25-/m1/s1
• InChIKey: DVJRQPFPTCPQCT-ILBGXUMGSA-N
• XLogP: 4.72
• TPSA: 69.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-ethyl-N-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]acetamide (CID 58335771) is N-ethyl-N-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]acetamide.

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

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

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

The InChIKey is DVJRQPFPTCPQCT-ILBGXUMGSA-N. The full InChI is InChI=1S/C29H32FN7O/c1-3-35(20(2)38)23-14-16-34(19-23)28-11-5-9-24(32-28)26-18-31-27-12-13-29(33-37(26)27)36-15-6-10-25(36)21-7-4-8-22(30)17-21/h4-5,7-9,11-13,17-18,23,25H,3,6,10,14-16,19H2,1-2H3/t23-,25-/m1/s1.

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

N-ethyl-N-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]acetamide has a molecular weight of 513.62 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 58335771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).