7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1-(2,2,2-trifluoroethyl)quinolin-2-one

C26H21F3N6O3 — CID 157034538

About 7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1-(2,2,2-trifluoroethyl)quinolin-2-one

7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1-(2,2,2-trifluoroethyl)quinolin-2-one (PubChem CID 157034538) has the molecular formula C26H21F3N6O3 and a molecular weight of 522.49 g/mol. Its IUPAC name is 7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1-(2,2,2-trifluoroethyl)quinolin-2-one.

Molecular Properties

• Compound Name: 7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1-(2,2,2-trifluoroethyl)quinolin-2-one
• PubChem CID: 157034538
• Molecular Formula: C26H21F3N6O3
• Molecular Weight: 522.49 g/mol
• Exact Mass: 522.16
• IUPAC Name: 7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1-(2,2,2-trifluoroethyl)quinolin-2-one
• SMILES: COc1ncc(-c2cc([C@H]3C[C@@H]3c3ccc4ccc(=O)n(CC(F)(F)F)c4c3)c3nccn3n2)c(OC)n1
• InChI: InChI=1S/C26H21F3N6O3/c1-37-24-19(12-31-25(32-24)38-2)20-11-18(23-30-7-8-35(23)33-20)17-10-16(17)15-4-3-14-5-6-22(36)34(21(14)9-15)13-26(27,28)29/h3-9,11-12,16-17H,10,13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: MLOUJBBLDLFMEC-SJORKVTESA-N
• XLogP: 4.35
• TPSA: 96.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.49
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1-(2,2,2-trifluoroethyl)quinolin-2-one?

The IUPAC name of 7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1-(2,2,2-trifluoroethyl)quinolin-2-one (CID 157034538) is 7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1-(2,2,2-trifluoroethyl)quinolin-2-one.

What is the SMILES notation for 7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1-(2,2,2-trifluoroethyl)quinolin-2-one?

The canonical SMILES for 7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1-(2,2,2-trifluoroethyl)quinolin-2-one is COc1ncc(-c2cc([C@H]3C[C@@H]3c3ccc4ccc(=O)n(CC(F)(F)F)c4c3)c3nccn3n2)c(OC)n1.

What is the InChIKey of 7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1-(2,2,2-trifluoroethyl)quinolin-2-one?

The InChIKey is MLOUJBBLDLFMEC-SJORKVTESA-N. The full InChI is InChI=1S/C26H21F3N6O3/c1-37-24-19(12-31-25(32-24)38-2)20-11-18(23-30-7-8-35(23)33-20)17-10-16(17)15-4-3-14-5-6-22(36)34(21(14)9-15)13-26(27,28)29/h3-9,11-12,16-17H,10,13H2,1-2H3/t16-,17+/m1/s1.

What are the key properties of 7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1-(2,2,2-trifluoroethyl)quinolin-2-one?

7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1-(2,2,2-trifluoroethyl)quinolin-2-one has a molecular weight of 522.49 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1-(2,2,2-trifluoroethyl)quinolin-2-one is sourced from PubChem (CID 157034538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).