N-[3-[(4-imidazo[1,2-b]pyridazin-3-yl-1,3-thiazol-2-yl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C30H29F3N8OS — CID 72704853

About N-[3-[(4-imidazo[1,2-b]pyridazin-3-yl-1,3-thiazol-2-yl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[3-[(4-imidazo[1,2-b]pyridazin-3-yl-1,3-thiazol-2-yl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 72704853) has the molecular formula C30H29F3N8OS and a molecular weight of 606.68 g/mol. Its IUPAC name is N-[3-[(4-imidazo[1,2-b]pyridazin-3-yl-1,3-thiazol-2-yl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[(4-imidazo[1,2-b]pyridazin-3-yl-1,3-thiazol-2-yl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 72704853
• Molecular Formula: C30H29F3N8OS
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.21
• IUPAC Name: N-[3-[(4-imidazo[1,2-b]pyridazin-3-yl-1,3-thiazol-2-yl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nc(-c2cnc3cccnn23)cs1
• InChI: InChI=1S/C30H29F3N8OS/c1-19-5-8-22(15-24(19)37-29-38-25(18-43-29)26-16-34-27-4-3-9-35-41(26)27)36-28(42)20-6-7-21(23(14-20)30(31,32)33)17-40-12-10-39(2)11-13-40/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,36,42)(H,37,38)
• InChIKey: VLXLBMSVPWPDCW-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 90.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-imidazo[1,2-b]pyridazin-3-yl-1,3-thiazol-2-yl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[(4-imidazo[1,2-b]pyridazin-3-yl-1,3-thiazol-2-yl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 72704853) is N-[3-[(4-imidazo[1,2-b]pyridazin-3-yl-1,3-thiazol-2-yl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[(4-imidazo[1,2-b]pyridazin-3-yl-1,3-thiazol-2-yl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[(4-imidazo[1,2-b]pyridazin-3-yl-1,3-thiazol-2-yl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nc(-c2cnc3cccnn23)cs1.

What is the InChIKey of N-[3-[(4-imidazo[1,2-b]pyridazin-3-yl-1,3-thiazol-2-yl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The InChIKey is VLXLBMSVPWPDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N8OS/c1-19-5-8-22(15-24(19)37-29-38-25(18-43-29)26-16-34-27-4-3-9-35-41(26)27)36-28(42)20-6-7-21(23(14-20)30(31,32)33)17-40-12-10-39(2)11-13-40/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,36,42)(H,37,38).

What are the key properties of N-[3-[(4-imidazo[1,2-b]pyridazin-3-yl-1,3-thiazol-2-yl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

N-[3-[(4-imidazo[1,2-b]pyridazin-3-yl-1,3-thiazol-2-yl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 606.68 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-imidazo[1,2-b]pyridazin-3-yl-1,3-thiazol-2-yl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 72704853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).