[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl] carbamate

C27H28FN7O2 — CID 76765339

About [1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl] carbamate

[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl] carbamate (PubChem CID 76765339) has the molecular formula C27H28FN7O2 and a molecular weight of 501.57 g/mol. Its IUPAC name is [1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl] carbamate.

Molecular Properties

• Compound Name: [1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl] carbamate
• PubChem CID: 76765339
• Molecular Formula: C27H28FN7O2
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.23
• IUPAC Name: [1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl] carbamate
• SMILES: NC(=O)OC1CCN(c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)CC1
• InChI: InChI=1S/C27H28FN7O2/c28-19-5-1-4-18(16-19)22-7-3-13-34(22)26-10-9-24-30-17-23(35(24)32-26)21-6-2-8-25(31-21)33-14-11-20(12-15-33)37-27(29)36/h1-2,4-6,8-10,16-17,20,22H,3,7,11-15H2,(H2,29,36)
• InChIKey: BPXCLHMPBJXWJA-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 101.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl] carbamate?

The IUPAC name of [1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl] carbamate (CID 76765339) is [1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl] carbamate.

What is the SMILES notation for [1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl] carbamate?

The canonical SMILES for [1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl] carbamate is NC(=O)OC1CCN(c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)CC1.

What is the InChIKey of [1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl] carbamate?

The InChIKey is BPXCLHMPBJXWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O2/c28-19-5-1-4-18(16-19)22-7-3-13-34(22)26-10-9-24-30-17-23(35(24)32-26)21-6-2-8-25(31-21)33-14-11-20(12-15-33)37-27(29)36/h1-2,4-6,8-10,16-17,20,22H,3,7,11-15H2,(H2,29,36).

What are the key properties of [1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl] carbamate?

[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl] carbamate has a molecular weight of 501.57 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl] carbamate is sourced from PubChem (CID 76765339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).