4-[6-[(3-butylphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide

C31H34F3N5O — CID 123986175

About 4-[6-[(3-butylphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide

4-[6-[(3-butylphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide (PubChem CID 123986175) has the molecular formula C31H34F3N5O and a molecular weight of 549.64 g/mol. Its IUPAC name is 4-[6-[(3-butylphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide.

Molecular Properties

• Compound Name: 4-[6-[(3-butylphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
• PubChem CID: 123986175
• Molecular Formula: C31H34F3N5O
• Molecular Weight: 549.64 g/mol
• Exact Mass: 549.27
• IUPAC Name: 4-[6-[(3-butylphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
• SMILES: CCCCc1cccc(Cc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c1
• InChI: InChI=1S/C31H34F3N5O/c1-3-4-6-21-7-5-8-22(16-21)17-25-18-27(35-14-13-31(32,33)34)29-36-19-28(39(29)38-25)23-9-12-26(20(2)15-23)30(40)37-24-10-11-24/h5,7-9,12,15-16,18-19,24,35H,3-4,6,10-11,13-14,17H2,1-2H3,(H,37,40)
• InChIKey: DQMICFBAQZYKFB-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 71.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.64
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(3-butylphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?

The IUPAC name of 4-[6-[(3-butylphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide (CID 123986175) is 4-[6-[(3-butylphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide.

What is the SMILES notation for 4-[6-[(3-butylphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?

The canonical SMILES for 4-[6-[(3-butylphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide is CCCCc1cccc(Cc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c1.

What is the InChIKey of 4-[6-[(3-butylphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?

The InChIKey is DQMICFBAQZYKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O/c1-3-4-6-21-7-5-8-22(16-21)17-25-18-27(35-14-13-31(32,33)34)29-36-19-28(39(29)38-25)23-9-12-26(20(2)15-23)30(40)37-24-10-11-24/h5,7-9,12,15-16,18-19,24,35H,3-4,6,10-11,13-14,17H2,1-2H3,(H,37,40).

What are the key properties of 4-[6-[(3-butylphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?

4-[6-[(3-butylphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide has a molecular weight of 549.64 g/mol, XLogP of 6.89, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(3-butylphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide is sourced from PubChem (CID 123986175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).