8-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C29H29FN8O2 — CID 58335744

About 8-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 58335744) has the molecular formula C29H29FN8O2 and a molecular weight of 540.60 g/mol. Its IUPAC name is 8-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 8-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 58335744
• Molecular Formula: C29H29FN8O2
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.24
• IUPAC Name: 8-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: CN1C(=O)NC2(CCN(c3cccc(-c4cnc5ccc(N6CCC[C@@H]6c6cccc(F)c6)nn45)n3)CC2)C1=O
• InChI: InChI=1S/C29H29FN8O2/c1-35-27(39)29(33-28(35)40)12-15-36(16-13-29)25-9-3-7-21(32-25)23-18-31-24-10-11-26(34-38(23)24)37-14-4-8-22(37)19-5-2-6-20(30)17-19/h2-3,5-7,9-11,17-18,22H,4,8,12-16H2,1H3,(H,33,40)/t22-/m1/s1
• InChIKey: RLIYGGGSHMCGBZ-JOCHJYFZSA-N
• XLogP: 3.79
• TPSA: 98.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 8-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 58335744) is 8-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 8-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 8-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CN1C(=O)NC2(CCN(c3cccc(-c4cnc5ccc(N6CCC[C@@H]6c6cccc(F)c6)nn45)n3)CC2)C1=O.

What is the InChIKey of 8-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is RLIYGGGSHMCGBZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H29FN8O2/c1-35-27(39)29(33-28(35)40)12-15-36(16-13-29)25-9-3-7-21(32-25)23-18-31-24-10-11-26(34-38(23)24)37-14-4-8-22(37)19-5-2-6-20(30)17-19/h2-3,5-7,9-11,17-18,22H,4,8,12-16H2,1H3,(H,33,40)/t22-/m1/s1.

What are the key properties of 8-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?

8-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 540.60 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 58335744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).