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

C28H27F4N5O2 — CID 66691790

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

N-cyclopropyl-4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 66691790) has the molecular formula C28H27F4N5O2 and a molecular weight of 541.55 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• PubChem CID: 66691790
• Molecular Formula: C28H27F4N5O2
• Molecular Weight: 541.55 g/mol
• Exact Mass: 541.21
• IUPAC Name: N-cyclopropyl-4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• SMILES: COc1ccc(Cc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)cc1F
• InChI: InChI=1S/C28H27F4N5O2/c1-16-11-18(4-7-21(16)27(38)35-19-5-6-19)24-15-34-26-23(33-10-9-28(30,31)32)14-20(36-37(24)26)12-17-3-8-25(39-2)22(29)13-17/h3-4,7-8,11,13-15,19,33H,5-6,9-10,12H2,1-2H3,(H,35,38)
• InChIKey: SBEMBTYCYIETHV-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 80.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 66691790) is N-cyclopropyl-4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

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

The canonical SMILES for N-cyclopropyl-4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is COc1ccc(Cc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)cc1F.

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

The InChIKey is SBEMBTYCYIETHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N5O2/c1-16-11-18(4-7-21(16)27(38)35-19-5-6-19)24-15-34-26-23(33-10-9-28(30,31)32)14-20(36-37(24)26)12-17-3-8-25(39-2)22(29)13-17/h3-4,7-8,11,13-15,19,33H,5-6,9-10,12H2,1-2H3,(H,35,38).

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

N-cyclopropyl-4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 541.55 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 66691790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).