[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]carbamic acid

C25H24FN7O2 — CID 166784328

About [1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]carbamic acid

[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]carbamic acid (PubChem CID 166784328) has the molecular formula C25H24FN7O2 and a molecular weight of 473.51 g/mol. Its IUPAC name is [1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]carbamic acid
• PubChem CID: 166784328
• Molecular Formula: C25H24FN7O2
• Molecular Weight: 473.51 g/mol
• Exact Mass: 473.20
• IUPAC Name: [1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]carbamic acid
• SMILES: O=C(O)NC1CN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)C1
• InChI: InChI=1S/C25H24FN7O2/c26-17-5-1-4-16(12-17)20-7-3-11-32(20)24-10-9-22-27-13-21(33(22)30-24)19-6-2-8-23(29-19)31-14-18(15-31)28-25(34)35/h1-2,4-6,8-10,12-13,18,20,28H,3,7,11,14-15H2,(H,34,35)/t20-/m1/s1
• InChIKey: BHRITZLIMOWLLA-HXUWFJFHSA-N
• XLogP: 3.73
• TPSA: 98.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.51
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]carbamic acid (CID 166784328) is [1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]carbamic acid.

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

The canonical SMILES for [1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]carbamic acid is O=C(O)NC1CN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)C1.

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

The InChIKey is BHRITZLIMOWLLA-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H24FN7O2/c26-17-5-1-4-16(12-17)20-7-3-11-32(20)24-10-9-22-27-13-21(33(22)30-24)19-6-2-8-23(29-19)31-14-18(15-31)28-25(34)35/h1-2,4-6,8-10,12-13,18,20,28H,3,7,11,14-15H2,(H,34,35)/t20-/m1/s1.

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

[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]carbamic acid has a molecular weight of 473.51 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]carbamic acid is sourced from PubChem (CID 166784328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).