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

C27H23F6N5O — CID 71735119

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

N-cyclopropyl-4-[6-[difluoro-(3-fluorophenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 71735119) has the molecular formula C27H23F6N5O and a molecular weight of 547.50 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-[difluoro-(3-fluorophenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[6-[difluoro-(3-fluorophenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• PubChem CID: 71735119
• Molecular Formula: C27H23F6N5O
• Molecular Weight: 547.50 g/mol
• Exact Mass: 547.18
• IUPAC Name: N-cyclopropyl-4-[6-[difluoro-(3-fluorophenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• SMILES: Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C(F)(F)c4cccc(F)c4)nn23)ccc1C(=O)NC1CC1
• InChI: InChI=1S/C27H23F6N5O/c1-15-11-16(5-8-20(15)25(39)36-19-6-7-19)22-14-35-24-21(34-10-9-26(29,30)31)13-23(37-38(22)24)27(32,33)17-3-2-4-18(28)12-17/h2-5,8,11-14,19,34H,6-7,9-10H2,1H3,(H,36,39)
• InChIKey: LQFNIVXTFUWHQY-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 71.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.50
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-4-[6-[difluoro-(3-fluorophenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 71735119) is N-cyclopropyl-4-[6-[difluoro-(3-fluorophenyl)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-[difluoro-(3-fluorophenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The canonical SMILES for N-cyclopropyl-4-[6-[difluoro-(3-fluorophenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C(F)(F)c4cccc(F)c4)nn23)ccc1C(=O)NC1CC1.

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

The InChIKey is LQFNIVXTFUWHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6N5O/c1-15-11-16(5-8-20(15)25(39)36-19-6-7-19)22-14-35-24-21(34-10-9-26(29,30)31)13-23(37-38(22)24)27(32,33)17-3-2-4-18(28)12-17/h2-5,8,11-14,19,34H,6-7,9-10H2,1H3,(H,36,39).

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

N-cyclopropyl-4-[6-[difluoro-(3-fluorophenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 547.50 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[6-[difluoro-(3-fluorophenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 71735119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).