6'-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-5'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one

C27H22F4N6O3 — CID 157034514

About 6'-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-5'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one

6'-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-5'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one (PubChem CID 157034514) has the molecular formula C27H22F4N6O3 and a molecular weight of 554.50 g/mol. Its IUPAC name is 6'-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-5'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one.

Molecular Properties

• Compound Name: 6'-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-5'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one
• PubChem CID: 157034514
• Molecular Formula: C27H22F4N6O3
• Molecular Weight: 554.50 g/mol
• Exact Mass: 554.17
• IUPAC Name: 6'-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-5'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one
• SMILES: COc1ncc(-c2cc([C@H]3C[C@@H]3c3cc4c(cc3F)C3(CC3)C(=O)N4CC(F)(F)F)c3nccn3n2)c(OC)n1
• InChI: InChI=1S/C27H22F4N6O3/c1-39-23-17(11-33-25(34-23)40-2)20-8-16(22-32-5-6-37(22)35-20)14-7-13(14)15-9-21-18(10-19(15)28)26(3-4-26)24(38)36(21)12-27(29,30)31/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/t13-,14-/m0/s1
• InChIKey: PNFAYJOQTYMZJY-KBPBESRZSA-N
• XLogP: 4.55
• TPSA: 94.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.50
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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]-5'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one?

The IUPAC name of 6'-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-5'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one (CID 157034514) is 6'-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-5'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one.

What is the SMILES notation for 6'-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-5'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one?

The canonical SMILES for 6'-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-5'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one is COc1ncc(-c2cc([C@H]3C[C@@H]3c3cc4c(cc3F)C3(CC3)C(=O)N4CC(F)(F)F)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]-5'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one?

The InChIKey is PNFAYJOQTYMZJY-KBPBESRZSA-N. The full InChI is InChI=1S/C27H22F4N6O3/c1-39-23-17(11-33-25(34-23)40-2)20-8-16(22-32-5-6-37(22)35-20)14-7-13(14)15-9-21-18(10-19(15)28)26(3-4-26)24(38)36(21)12-27(29,30)31/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/t13-,14-/m0/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]-5'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one?

6'-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-5'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one has a molecular weight of 554.50 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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]-5'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one is sourced from PubChem (CID 157034514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).