6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-4-(2,2,2-trifluoroethoxy)quinoline

C26H21F3N6O3 — CID 157033656

About 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-4-(2,2,2-trifluoroethoxy)quinoline

6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-4-(2,2,2-trifluoroethoxy)quinoline (PubChem CID 157033656) has the molecular formula C26H21F3N6O3 and a molecular weight of 522.49 g/mol. Its IUPAC name is 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-4-(2,2,2-trifluoroethoxy)quinoline.

Molecular Properties

• Compound Name: 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-4-(2,2,2-trifluoroethoxy)quinoline
• PubChem CID: 157033656
• Molecular Formula: C26H21F3N6O3
• Molecular Weight: 522.49 g/mol
• Exact Mass: 522.16
• IUPAC Name: 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-4-(2,2,2-trifluoroethoxy)quinoline
• SMILES: COc1ncc(-c2cc([C@H]3C[C@@H]3c3ccc4nccc(OCC(F)(F)F)c4c3)c3nccn3n2)c(OC)n1
• InChI: InChI=1S/C26H21F3N6O3/c1-36-24-19(12-32-25(33-24)37-2)21-11-17(23-31-7-8-35(23)34-21)16-10-15(16)14-3-4-20-18(9-14)22(5-6-30-20)38-13-26(27,28)29/h3-9,11-12,15-16H,10,13H2,1-2H3/t15-,16+/m1/s1
• InChIKey: AFDIYZUTCQXTPA-CVEARBPZSA-N
• XLogP: 4.96
• TPSA: 96.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.49
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-4-(2,2,2-trifluoroethoxy)quinoline?

The IUPAC name of 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-4-(2,2,2-trifluoroethoxy)quinoline (CID 157033656) is 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-4-(2,2,2-trifluoroethoxy)quinoline.

What is the SMILES notation for 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-4-(2,2,2-trifluoroethoxy)quinoline?

The canonical SMILES for 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-4-(2,2,2-trifluoroethoxy)quinoline is COc1ncc(-c2cc([C@H]3C[C@@H]3c3ccc4nccc(OCC(F)(F)F)c4c3)c3nccn3n2)c(OC)n1.

What is the InChIKey of 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-4-(2,2,2-trifluoroethoxy)quinoline?

The InChIKey is AFDIYZUTCQXTPA-CVEARBPZSA-N. The full InChI is InChI=1S/C26H21F3N6O3/c1-36-24-19(12-32-25(33-24)37-2)21-11-17(23-31-7-8-35(23)34-21)16-10-15(16)14-3-4-20-18(9-14)22(5-6-30-20)38-13-26(27,28)29/h3-9,11-12,15-16H,10,13H2,1-2H3/t15-,16+/m1/s1.

What are the key properties of 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-4-(2,2,2-trifluoroethoxy)quinoline?

6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-4-(2,2,2-trifluoroethoxy)quinoline has a molecular weight of 522.49 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-4-(2,2,2-trifluoroethoxy)quinoline is sourced from PubChem (CID 157033656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).