5-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methylamino]-2-(1-oxido-6-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one

C38H38FN9O3 — CID 163917883

About 5-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methylamino]-2-(1-oxido-6-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one

5-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methylamino]-2-(1-oxido-6-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one (PubChem CID 163917883) has the molecular formula C38H38FN9O3 and a molecular weight of 687.78 g/mol. Its IUPAC name is 5-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methylamino]-2-(1-oxido-6-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methylamino]-2-(1-oxido-6-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one
• PubChem CID: 163917883
• Molecular Formula: C38H38FN9O3
• Molecular Weight: 687.78 g/mol
• Exact Mass: 687.31
• IUPAC Name: 5-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methylamino]-2-(1-oxido-6-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one
• SMILES: O=C1c2ccc(NCC3CN(c4cccc(-c5cnc6ccc(N7CCC[C@@H]7c7cccc(F)c7)nn56)n4)C3)cc2CN1C1CCC(=O)[NH+]([O-])C1
• InChI: InChI=1S/C38H38FN9O3/c39-27-5-1-4-25(16-27)32-7-3-15-45(32)36-13-12-34-41-19-33(48(34)43-36)31-6-2-8-35(42-31)44-20-24(21-44)18-40-28-9-11-30-26(17-28)22-46(38(30)50)29-10-14-37(49)47(51)23-29/h1-2,4-6,8-9,11-13,16-17,19,24,29,32,40,47H,3,7,10,14-15,18,20-23H2/t29?,32-/m1/s1
• InChIKey: QXVRXLGUTQRRBO-CUPMVOCTSA-N
• XLogP: 3.85
• TPSA: 126.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.78
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methylamino]-2-(1-oxido-6-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one?

The IUPAC name of 5-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methylamino]-2-(1-oxido-6-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one (CID 163917883) is 5-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methylamino]-2-(1-oxido-6-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one.

What is the SMILES notation for 5-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methylamino]-2-(1-oxido-6-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one?

The canonical SMILES for 5-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methylamino]-2-(1-oxido-6-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one is O=C1c2ccc(NCC3CN(c4cccc(-c5cnc6ccc(N7CCC[C@@H]7c7cccc(F)c7)nn56)n4)C3)cc2CN1C1CCC(=O)[NH+]([O-])C1.

What is the InChIKey of 5-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methylamino]-2-(1-oxido-6-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one?

The InChIKey is QXVRXLGUTQRRBO-CUPMVOCTSA-N. The full InChI is InChI=1S/C38H38FN9O3/c39-27-5-1-4-25(16-27)32-7-3-15-45(32)36-13-12-34-41-19-33(48(34)43-36)31-6-2-8-35(42-31)44-20-24(21-44)18-40-28-9-11-30-26(17-28)22-46(38(30)50)29-10-14-37(49)47(51)23-29/h1-2,4-6,8-9,11-13,16-17,19,24,29,32,40,47H,3,7,10,14-15,18,20-23H2/t29?,32-/m1/s1.

What are the key properties of 5-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methylamino]-2-(1-oxido-6-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one?

5-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methylamino]-2-(1-oxido-6-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one has a molecular weight of 687.78 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methylamino]-2-(1-oxido-6-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 163917883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).