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

C27H25F5N5O3+ — CID 127021013

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

N-cyclopropyl-4-[6-(2,3-difluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-1-ium-3-yl]-2-methylbenzamide (PubChem CID 127021013) has the molecular formula C27H25F5N5O3+ and a molecular weight of 562.52 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(2,3-difluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-1-ium-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[6-(2,3-difluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-1-ium-3-yl]-2-methylbenzamide
• PubChem CID: 127021013
• Molecular Formula: C27H25F5N5O3+
• Molecular Weight: 562.52 g/mol
• Exact Mass: 562.19
• IUPAC Name: N-cyclopropyl-4-[6-(2,3-difluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-1-ium-3-yl]-2-methylbenzamide
• SMILES: COc1ccc(Oc2cc(NCCC(F)(F)F)c3[nH+]cc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F
• InChI: InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)19-13-34-25-18(33-10-9-27(30,31)32)12-22(36-37(19)25)40-21-8-7-20(39-2)23(28)24(21)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)/p+1
• InChIKey: WNEILUNVMHVMPH-UHFFFAOYSA-O
• XLogP: 5.46
• TPSA: 91.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.52
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-4-[6-(2,3-difluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-1-ium-3-yl]-2-methylbenzamide (CID 127021013) is N-cyclopropyl-4-[6-(2,3-difluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-1-ium-3-yl]-2-methylbenzamide.

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

The canonical SMILES for N-cyclopropyl-4-[6-(2,3-difluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-1-ium-3-yl]-2-methylbenzamide is COc1ccc(Oc2cc(NCCC(F)(F)F)c3[nH+]cc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F.

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

The InChIKey is WNEILUNVMHVMPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)19-13-34-25-18(33-10-9-27(30,31)32)12-22(36-37(19)25)40-21-8-7-20(39-2)23(28)24(21)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)/p+1.

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

N-cyclopropyl-4-[6-(2,3-difluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-1-ium-3-yl]-2-methylbenzamide has a molecular weight of 562.52 g/mol, XLogP of 5.46, 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-(2,3-difluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-1-ium-3-yl]-2-methylbenzamide is sourced from PubChem (CID 127021013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).