(3,3-difluoropyrrolidin-1-yl)-[6-(2,4-dimethoxypyrimidin-5-yl)-8-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-2-yl]methanone

C26H23F3N6O3 — CID 157033291

About (3,3-difluoropyrrolidin-1-yl)-[6-(2,4-dimethoxypyrimidin-5-yl)-8-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-2-yl]methanone

(3,3-difluoropyrrolidin-1-yl)-[6-(2,4-dimethoxypyrimidin-5-yl)-8-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-2-yl]methanone (PubChem CID 157033291) has the molecular formula C26H23F3N6O3 and a molecular weight of 524.50 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[6-(2,4-dimethoxypyrimidin-5-yl)-8-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-2-yl]methanone.

Molecular Properties

• Compound Name: (3,3-difluoropyrrolidin-1-yl)-[6-(2,4-dimethoxypyrimidin-5-yl)-8-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-2-yl]methanone
• PubChem CID: 157033291
• Molecular Formula: C26H23F3N6O3
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.18
• IUPAC Name: (3,3-difluoropyrrolidin-1-yl)-[6-(2,4-dimethoxypyrimidin-5-yl)-8-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-2-yl]methanone
• SMILES: COc1ncc(-c2cc([C@H]3C[C@@H]3c3ccc(F)cc3)c3nc(C(=O)N4CCC(F)(F)C4)cn3n2)c(OC)n1
• InChI: InChI=1S/C26H23F3N6O3/c1-37-23-19(11-30-25(32-23)38-2)20-10-18(17-9-16(17)14-3-5-15(27)6-4-14)22-31-21(12-35(22)33-20)24(36)34-8-7-26(28,29)13-34/h3-6,10-12,16-17H,7-9,13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: SNKCIEQVAFXDFW-SJORKVTESA-N
• XLogP: 4.09
• TPSA: 94.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[6-(2,4-dimethoxypyrimidin-5-yl)-8-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-2-yl]methanone?

The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[6-(2,4-dimethoxypyrimidin-5-yl)-8-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-2-yl]methanone (CID 157033291) is (3,3-difluoropyrrolidin-1-yl)-[6-(2,4-dimethoxypyrimidin-5-yl)-8-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-2-yl]methanone.

What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[6-(2,4-dimethoxypyrimidin-5-yl)-8-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-2-yl]methanone?

The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[6-(2,4-dimethoxypyrimidin-5-yl)-8-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-2-yl]methanone is COc1ncc(-c2cc([C@H]3C[C@@H]3c3ccc(F)cc3)c3nc(C(=O)N4CCC(F)(F)C4)cn3n2)c(OC)n1.

What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[6-(2,4-dimethoxypyrimidin-5-yl)-8-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-2-yl]methanone?

The InChIKey is SNKCIEQVAFXDFW-SJORKVTESA-N. The full InChI is InChI=1S/C26H23F3N6O3/c1-37-23-19(11-30-25(32-23)38-2)20-10-18(17-9-16(17)14-3-5-15(27)6-4-14)22-31-21(12-35(22)33-20)24(36)34-8-7-26(28,29)13-34/h3-6,10-12,16-17H,7-9,13H2,1-2H3/t16-,17+/m1/s1.

What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[6-(2,4-dimethoxypyrimidin-5-yl)-8-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-2-yl]methanone?

(3,3-difluoropyrrolidin-1-yl)-[6-(2,4-dimethoxypyrimidin-5-yl)-8-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-2-yl]methanone has a molecular weight of 524.50 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoropyrrolidin-1-yl)-[6-(2,4-dimethoxypyrimidin-5-yl)-8-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-2-yl]methanone is sourced from PubChem (CID 157033291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).