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

C26H28FN7O2S — CID 123432655

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

N-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methyl]methanesulfonamide (PubChem CID 123432655) has the molecular formula C26H28FN7O2S and a molecular weight of 521.62 g/mol. Its IUPAC name is N-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methyl]methanesulfonamide
• PubChem CID: 123432655
• Molecular Formula: C26H28FN7O2S
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.20
• IUPAC Name: N-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methyl]methanesulfonamide
• SMILES: CS(=O)(=O)NCC1CN(c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)C1
• InChI: InChI=1S/C26H28FN7O2S/c1-37(35,36)29-14-18-16-32(17-18)25-9-3-7-21(30-25)23-15-28-24-10-11-26(31-34(23)24)33-12-4-8-22(33)19-5-2-6-20(27)13-19/h2-3,5-7,9-11,13,15,18,22,29H,4,8,12,14,16-17H2,1H3
• InChIKey: UBUIQEGAEOQDHC-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 95.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methyl]methanesulfonamide (CID 123432655) is N-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methyl]methanesulfonamide.

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

The canonical SMILES for N-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NCC1CN(c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)C1.

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

The InChIKey is UBUIQEGAEOQDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O2S/c1-37(35,36)29-14-18-16-32(17-18)25-9-3-7-21(30-25)23-15-28-24-10-11-26(31-34(23)24)33-12-4-8-22(33)19-5-2-6-20(27)13-19/h2-3,5-7,9-11,13,15,18,22,29H,4,8,12,14,16-17H2,1H3.

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

N-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methyl]methanesulfonamide has a molecular weight of 521.62 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 123432655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).