8-[[6-(2,2-difluoroethoxy)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]amino]-6-[[(1R,2R)-2-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carbonitrile

C26H27F5N8O3 — CID 162390674

About 8-[[6-(2,2-difluoroethoxy)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]amino]-6-[[(1R,2R)-2-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carbonitrile

8-[[6-(2,2-difluoroethoxy)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]amino]-6-[[(1R,2R)-2-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 162390674) has the molecular formula C26H27F5N8O3 and a molecular weight of 594.55 g/mol. Its IUPAC name is 8-[[6-(2,2-difluoroethoxy)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]amino]-6-[[(1R,2R)-2-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 8-[[6-(2,2-difluoroethoxy)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]amino]-6-[[(1R,2R)-2-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carbonitrile
• PubChem CID: 162390674
• Molecular Formula: C26H27F5N8O3
• Molecular Weight: 594.55 g/mol
• Exact Mass: 594.21
• IUPAC Name: 8-[[6-(2,2-difluoroethoxy)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]amino]-6-[[(1R,2R)-2-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carbonitrile
• SMILES: N#Cc1cnc2c(Nc3ccc(C(=O)N4CCCC4C(F)(F)F)c(OCC(F)F)n3)cc(N[C@@H]3CCCC[C@H]3O)nn12
• InChI: InChI=1S/C26H27F5N8O3/c27-20(28)13-42-24-15(25(41)38-9-3-6-19(38)26(29,30)31)7-8-21(36-24)35-17-10-22(34-16-4-1-2-5-18(16)40)37-39-14(11-32)12-33-23(17)39/h7-8,10,12,16,18-20,40H,1-6,9,13H2,(H,34,37)(H,35,36)/t16-,18-,19?/m1/s1
• InChIKey: LUUYQBQRQBGIMK-SYUDBMKNSA-N
• XLogP: 4.27
• TPSA: 140.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.55
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[6-(2,2-difluoroethoxy)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]amino]-6-[[(1R,2R)-2-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carbonitrile?

The IUPAC name of 8-[[6-(2,2-difluoroethoxy)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]amino]-6-[[(1R,2R)-2-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carbonitrile (CID 162390674) is 8-[[6-(2,2-difluoroethoxy)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]amino]-6-[[(1R,2R)-2-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carbonitrile.

What is the SMILES notation for 8-[[6-(2,2-difluoroethoxy)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]amino]-6-[[(1R,2R)-2-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carbonitrile?

The canonical SMILES for 8-[[6-(2,2-difluoroethoxy)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]amino]-6-[[(1R,2R)-2-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carbonitrile is N#Cc1cnc2c(Nc3ccc(C(=O)N4CCCC4C(F)(F)F)c(OCC(F)F)n3)cc(N[C@@H]3CCCC[C@H]3O)nn12.

What is the InChIKey of 8-[[6-(2,2-difluoroethoxy)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]amino]-6-[[(1R,2R)-2-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carbonitrile?

The InChIKey is LUUYQBQRQBGIMK-SYUDBMKNSA-N. The full InChI is InChI=1S/C26H27F5N8O3/c27-20(28)13-42-24-15(25(41)38-9-3-6-19(38)26(29,30)31)7-8-21(36-24)35-17-10-22(34-16-4-1-2-5-18(16)40)37-39-14(11-32)12-33-23(17)39/h7-8,10,12,16,18-20,40H,1-6,9,13H2,(H,34,37)(H,35,36)/t16-,18-,19?/m1/s1.

What are the key properties of 8-[[6-(2,2-difluoroethoxy)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]amino]-6-[[(1R,2R)-2-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carbonitrile?

8-[[6-(2,2-difluoroethoxy)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]amino]-6-[[(1R,2R)-2-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 594.55 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[6-(2,2-difluoroethoxy)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]amino]-6-[[(1R,2R)-2-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 162390674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).