3-cyano-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]benzamide;3,3,3-trifluoro-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)-(3,3,3-trifluoropropanoyl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]propanamide

C45H36F6N18O3 — CID 87152389

About 3-cyano-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]benzamide;3,3,3-trifluoro-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)-(3,3,3-trifluoropropanoyl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]propanamide

3-cyano-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]benzamide;3,3,3-trifluoro-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)-(3,3,3-trifluoropropanoyl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]propanamide (PubChem CID 87152389) has the molecular formula C45H36F6N18O3 and a molecular weight of 990.89 g/mol. Its IUPAC name is 3-cyano-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]benzamide;3,3,3-trifluoro-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)-(3,3,3-trifluoropropanoyl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]propanamide.

Molecular Properties

• Compound Name: 3-cyano-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]benzamide;3,3,3-trifluoro-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)-(3,3,3-trifluoropropanoyl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]propanamide
• PubChem CID: 87152389
• Molecular Formula: C45H36F6N18O3
• Molecular Weight: 990.89 g/mol
• Exact Mass: 990.31
• IUPAC Name: 3-cyano-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]benzamide;3,3,3-trifluoro-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)-(3,3,3-trifluoropropanoyl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]propanamide
• SMILES: Cc1nc(NC(=O)CC(F)(F)F)cc(-c2c(N(C(=O)CC(F)(F)F)c3ccn(C)n3)nc3ccccn23)n1.Cc1nc(NC(=O)c2cccc(C#N)c2)cc(-c2c(Nc3ccn(C)n3)nc3cccnn23)n1
• InChI: InChI=1S/C23H18N10O.C22H18F6N8O2/c1-14-26-17(12-19(27-14)29-23(34)16-6-3-5-15(11-16)13-24)21-22(28-18-8-10-32(2)31-18)30-20-7-4-9-25-33(20)21;1-12-29-13(9-14(30-12)31-17(37)10-21(23,24)25)19-20(32-15-5-3-4-7-35(15)19)36(16-6-8-34(2)33-16)18(38)11-22(26,27)28/h3-12H,1-2H3,(H,28,31)(H,26,27,29,34);3-9H,10-11H2,1-2H3,(H,29,30,31,37)
• InChIKey: MRUDHFPACLHMHO-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 249.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.89
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]benzamide;3,3,3-trifluoro-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)-(3,3,3-trifluoropropanoyl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]propanamide?

The IUPAC name of 3-cyano-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]benzamide;3,3,3-trifluoro-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)-(3,3,3-trifluoropropanoyl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]propanamide (CID 87152389) is 3-cyano-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]benzamide;3,3,3-trifluoro-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)-(3,3,3-trifluoropropanoyl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]propanamide.

What is the SMILES notation for 3-cyano-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]benzamide;3,3,3-trifluoro-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)-(3,3,3-trifluoropropanoyl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]propanamide?

The canonical SMILES for 3-cyano-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]benzamide;3,3,3-trifluoro-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)-(3,3,3-trifluoropropanoyl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]propanamide is Cc1nc(NC(=O)CC(F)(F)F)cc(-c2c(N(C(=O)CC(F)(F)F)c3ccn(C)n3)nc3ccccn23)n1.Cc1nc(NC(=O)c2cccc(C#N)c2)cc(-c2c(Nc3ccn(C)n3)nc3cccnn23)n1.

What is the InChIKey of 3-cyano-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]benzamide;3,3,3-trifluoro-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)-(3,3,3-trifluoropropanoyl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]propanamide?

The InChIKey is MRUDHFPACLHMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N10O.C22H18F6N8O2/c1-14-26-17(12-19(27-14)29-23(34)16-6-3-5-15(11-16)13-24)21-22(28-18-8-10-32(2)31-18)30-20-7-4-9-25-33(20)21;1-12-29-13(9-14(30-12)31-17(37)10-21(23,24)25)19-20(32-15-5-3-4-7-35(15)19)36(16-6-8-34(2)33-16)18(38)11-22(26,27)28/h3-12H,1-2H3,(H,28,31)(H,26,27,29,34);3-9H,10-11H2,1-2H3,(H,29,30,31,37).

What are the key properties of 3-cyano-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]benzamide;3,3,3-trifluoro-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)-(3,3,3-trifluoropropanoyl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]propanamide?

3-cyano-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]benzamide;3,3,3-trifluoro-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)-(3,3,3-trifluoropropanoyl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]propanamide has a molecular weight of 990.89 g/mol, XLogP of 7.44, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]benzamide;3,3,3-trifluoro-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)-(3,3,3-trifluoropropanoyl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]propanamide is sourced from PubChem (CID 87152389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).