6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine

C31H28F4N8 — CID 76765265

About 6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine

6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine (PubChem CID 76765265) has the molecular formula C31H28F4N8 and a molecular weight of 588.61 g/mol. Its IUPAC name is 6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine.

Molecular Properties

• Compound Name: 6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine
• PubChem CID: 76765265
• Molecular Formula: C31H28F4N8
• Molecular Weight: 588.61 g/mol
• Exact Mass: 588.24
• IUPAC Name: 6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine
• SMILES: Fc1cccc(C2CCCN2c2ccc3ncc(-c4cccc(N5CCN(c6ccc(C(F)(F)F)cn6)CC5)n4)n3n2)c1
• InChI: InChI=1S/C31H28F4N8/c32-23-5-1-4-21(18-23)25-7-3-13-42(25)30-12-11-28-37-20-26(43(28)39-30)24-6-2-8-29(38-24)41-16-14-40(15-17-41)27-10-9-22(19-36-27)31(33,34)35/h1-2,4-6,8-12,18-20,25H,3,7,13-17H2
• InChIKey: KJWRYVLVBWHYDZ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 65.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.61
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine?

The IUPAC name of 6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine (CID 76765265) is 6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine.

What is the SMILES notation for 6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine?

The canonical SMILES for 6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine is Fc1cccc(C2CCCN2c2ccc3ncc(-c4cccc(N5CCN(c6ccc(C(F)(F)F)cn6)CC5)n4)n3n2)c1.

What is the InChIKey of 6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine?

The InChIKey is KJWRYVLVBWHYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4N8/c32-23-5-1-4-21(18-23)25-7-3-13-42(25)30-12-11-28-37-20-26(43(28)39-30)24-6-2-8-29(38-24)41-16-14-40(15-17-41)27-10-9-22(19-36-27)31(33,34)35/h1-2,4-6,8-12,18-20,25H,3,7,13-17H2.

What are the key properties of 6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine?

6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine has a molecular weight of 588.61 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine is sourced from PubChem (CID 76765265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).