1-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]ethane-1,2-diamine

C26H29FN8 — CID 172684777

About 1-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]ethane-1,2-diamine

1-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]ethane-1,2-diamine (PubChem CID 172684777) has the molecular formula C26H29FN8 and a molecular weight of 472.57 g/mol. Its IUPAC name is 1-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: 1-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]ethane-1,2-diamine
• PubChem CID: 172684777
• Molecular Formula: C26H29FN8
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.25
• IUPAC Name: 1-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]ethane-1,2-diamine
• SMILES: NCC(N)C1CN(c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)C1
• InChI: InChI=1S/C26H29FN8/c27-19-5-1-4-17(12-19)22-7-3-11-34(22)26-10-9-24-30-14-23(35(24)32-26)21-6-2-8-25(31-21)33-15-18(16-33)20(29)13-28/h1-2,4-6,8-10,12,14,18,20,22H,3,7,11,13,15-16,28-29H2
• InChIKey: AWSIMNMRAJLSLZ-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 101.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]ethane-1,2-diamine (CID 172684777) is 1-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]ethane-1,2-diamine.

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

The canonical SMILES for 1-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]ethane-1,2-diamine is NCC(N)C1CN(c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)C1.

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

The InChIKey is AWSIMNMRAJLSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8/c27-19-5-1-4-17(12-19)22-7-3-11-34(22)26-10-9-24-30-14-23(35(24)32-26)21-6-2-8-25(31-21)33-15-18(16-33)20(29)13-28/h1-2,4-6,8-10,12,14,18,20,22H,3,7,11,13,15-16,28-29H2.

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

1-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]ethane-1,2-diamine has a molecular weight of 472.57 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]ethane-1,2-diamine is sourced from PubChem (CID 172684777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).