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

C25H19F3N6O2 — CID 157032197

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

7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-5-(trifluoromethyl)quinoline (PubChem CID 157032197) has the molecular formula C25H19F3N6O2 and a molecular weight of 492.46 g/mol. Its IUPAC name is 7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-5-(trifluoromethyl)quinoline.

Molecular Properties

• Compound Name: 7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-5-(trifluoromethyl)quinoline
• PubChem CID: 157032197
• Molecular Formula: C25H19F3N6O2
• Molecular Weight: 492.46 g/mol
• Exact Mass: 492.15
• IUPAC Name: 7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-5-(trifluoromethyl)quinoline
• SMILES: COc1ncc(-c2cc([C@H]3C[C@@H]3c3cc(C(F)(F)F)c4cccnc4c3)c3nccn3n2)c(OC)n1
• InChI: InChI=1S/C25H19F3N6O2/c1-35-23-18(12-31-24(32-23)36-2)21-11-17(22-30-6-7-34(22)33-21)16-10-15(16)13-8-19(25(26,27)28)14-4-3-5-29-20(14)9-13/h3-9,11-12,15-16H,10H2,1-2H3/t15-,16+/m1/s1
• InChIKey: FQVPBUAPZWJUFM-CVEARBPZSA-N
• XLogP: 5.04
• TPSA: 87.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.46
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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]-5-(trifluoromethyl)quinoline?

The IUPAC name of 7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-5-(trifluoromethyl)quinoline (CID 157032197) is 7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-5-(trifluoromethyl)quinoline.

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

The canonical SMILES for 7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-5-(trifluoromethyl)quinoline is COc1ncc(-c2cc([C@H]3C[C@@H]3c3cc(C(F)(F)F)c4cccnc4c3)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]-5-(trifluoromethyl)quinoline?

The InChIKey is FQVPBUAPZWJUFM-CVEARBPZSA-N. The full InChI is InChI=1S/C25H19F3N6O2/c1-35-23-18(12-31-24(32-23)36-2)21-11-17(22-30-6-7-34(22)33-21)16-10-15(16)13-8-19(25(26,27)28)14-4-3-5-29-20(14)9-13/h3-9,11-12,15-16H,10H2,1-2H3/t15-,16+/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]-5-(trifluoromethyl)quinoline?

7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-5-(trifluoromethyl)quinoline has a molecular weight of 492.46 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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]-5-(trifluoromethyl)quinoline is sourced from PubChem (CID 157032197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).