N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]imidazo[1,2-b]pyridazine-3-carboxamide

C29H30F3N7O2 — CID 164623217

About N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]imidazo[1,2-b]pyridazine-3-carboxamide

N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 164623217) has the molecular formula C29H30F3N7O2 and a molecular weight of 565.60 g/mol. Its IUPAC name is N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 164623217
• Molecular Formula: C29H30F3N7O2
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.24
• IUPAC Name: N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NC(=O)c4cnc5cccnn45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C29H30F3N7O2/c1-3-37-11-13-38(14-12-37)18-21-8-7-20(15-23(21)29(30,31)32)27(40)35-22-9-6-19(2)24(16-22)36-28(41)25-17-33-26-5-4-10-34-39(25)26/h4-10,15-17H,3,11-14,18H2,1-2H3,(H,35,40)(H,36,41)
• InChIKey: TXZMWPLDBUVFLW-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 94.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 164623217) is N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]imidazo[1,2-b]pyridazine-3-carboxamide is CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NC(=O)c4cnc5cccnn45)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is TXZMWPLDBUVFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7O2/c1-3-37-11-13-38(14-12-37)18-21-8-7-20(15-23(21)29(30,31)32)27(40)35-22-9-6-19(2)24(16-22)36-28(41)25-17-33-26-5-4-10-34-39(25)26/h4-10,15-17H,3,11-14,18H2,1-2H3,(H,35,40)(H,36,41).

What are the key properties of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]imidazo[1,2-b]pyridazine-3-carboxamide?

N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 565.60 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 164623217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).