4-[3-[[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-methylbenzamide

C25H20F2N8O2 — CID 59233265

About 4-[3-[[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-methylbenzamide

4-[3-[[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-methylbenzamide (PubChem CID 59233265) has the molecular formula C25H20F2N8O2 and a molecular weight of 502.49 g/mol. Its IUPAC name is 4-[3-[[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-methylbenzamide
• PubChem CID: 59233265
• Molecular Formula: C25H20F2N8O2
• Molecular Weight: 502.49 g/mol
• Exact Mass: 502.17
• IUPAC Name: 4-[3-[[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-c2ccc3nnc(C(F)(F)c4ccc5nc(NC(=O)C6CC6)cn5n4)n3c2)cc1
• InChI: InChI=1S/C25H20F2N8O2/c1-28-22(36)15-4-2-14(3-5-15)17-8-10-21-31-32-24(34(21)12-17)25(26,27)18-9-11-20-29-19(13-35(20)33-18)30-23(37)16-6-7-16/h2-5,8-13,16H,6-7H2,1H3,(H,28,36)(H,30,37)
• InChIKey: MAWJMLKJIGTZJG-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 118.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.49
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-methylbenzamide?

The IUPAC name of 4-[3-[[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-methylbenzamide (CID 59233265) is 4-[3-[[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-methylbenzamide.

What is the SMILES notation for 4-[3-[[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-methylbenzamide?

The canonical SMILES for 4-[3-[[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc3nnc(C(F)(F)c4ccc5nc(NC(=O)C6CC6)cn5n4)n3c2)cc1.

What is the InChIKey of 4-[3-[[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-methylbenzamide?

The InChIKey is MAWJMLKJIGTZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N8O2/c1-28-22(36)15-4-2-14(3-5-15)17-8-10-21-31-32-24(34(21)12-17)25(26,27)18-9-11-20-29-19(13-35(20)33-18)30-23(37)16-6-7-16/h2-5,8-13,16H,6-7H2,1H3,(H,28,36)(H,30,37).

What are the key properties of 4-[3-[[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-methylbenzamide?

4-[3-[[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-methylbenzamide has a molecular weight of 502.49 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-methylbenzamide is sourced from PubChem (CID 59233265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).