2-fluoro-N-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]methyl]propanamide

C29H31F2N7O — CID 91434347

About 2-fluoro-N-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]methyl]propanamide

2-fluoro-N-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]methyl]propanamide (PubChem CID 91434347) has the molecular formula C29H31F2N7O and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-fluoro-N-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]methyl]propanamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]methyl]propanamide
• PubChem CID: 91434347
• Molecular Formula: C29H31F2N7O
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.26
• IUPAC Name: 2-fluoro-N-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]methyl]propanamide
• SMILES: CC(F)C(=O)NCC1CCN(c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)C1
• InChI: InChI=1S/C29H31F2N7O/c1-19(30)29(39)33-16-20-12-14-36(18-20)27-9-3-7-23(34-27)25-17-32-26-10-11-28(35-38(25)26)37-13-4-8-24(37)21-5-2-6-22(31)15-21/h2-3,5-7,9-11,15,17,19-20,24H,4,8,12-14,16,18H2,1H3,(H,33,39)
• InChIKey: YHUCFAXETRNEMC-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 78.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-N-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]methyl]propanamide (CID 91434347) is 2-fluoro-N-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]methyl]propanamide.

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

The canonical SMILES for 2-fluoro-N-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]methyl]propanamide is CC(F)C(=O)NCC1CCN(c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)C1.

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

The InChIKey is YHUCFAXETRNEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O/c1-19(30)29(39)33-16-20-12-14-36(18-20)27-9-3-7-23(34-27)25-17-32-26-10-11-28(35-38(25)26)37-13-4-8-24(37)21-5-2-6-22(31)15-21/h2-3,5-7,9-11,15,17,19-20,24H,4,8,12-14,16,18H2,1H3,(H,33,39).

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

2-fluoro-N-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]methyl]propanamide has a molecular weight of 531.61 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]methyl]propanamide is sourced from PubChem (CID 91434347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).