N-cyclopropyl-4-[6-(2,5-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C26H22F5N5OS — CID 56928911

About N-cyclopropyl-4-[6-(2,5-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-(2,5-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 56928911) has the molecular formula C26H22F5N5OS and a molecular weight of 547.55 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(2,5-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[6-(2,5-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• PubChem CID: 56928911
• Molecular Formula: C26H22F5N5OS
• Molecular Weight: 547.55 g/mol
• Exact Mass: 547.15
• IUPAC Name: N-cyclopropyl-4-[6-(2,5-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• SMILES: Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4cc(F)ccc4F)nn23)ccc1C(=O)NC1CC1
• InChI: InChI=1S/C26H22F5N5OS/c1-14-10-15(2-6-18(14)25(37)34-17-4-5-17)21-13-33-24-20(32-9-8-26(29,30)31)12-23(35-36(21)24)38-22-11-16(27)3-7-19(22)28/h2-3,6-7,10-13,17,32H,4-5,8-9H2,1H3,(H,34,37)
• InChIKey: ZYHHNLOMNTWFLX-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 71.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.55
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(2,5-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The IUPAC name of N-cyclopropyl-4-[6-(2,5-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 56928911) is N-cyclopropyl-4-[6-(2,5-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

What is the SMILES notation for N-cyclopropyl-4-[6-(2,5-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The canonical SMILES for N-cyclopropyl-4-[6-(2,5-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4cc(F)ccc4F)nn23)ccc1C(=O)NC1CC1.

What is the InChIKey of N-cyclopropyl-4-[6-(2,5-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The InChIKey is ZYHHNLOMNTWFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5N5OS/c1-14-10-15(2-6-18(14)25(37)34-17-4-5-17)21-13-33-24-20(32-9-8-26(29,30)31)12-23(35-36(21)24)38-22-11-16(27)3-7-19(22)28/h2-3,6-7,10-13,17,32H,4-5,8-9H2,1H3,(H,34,37).

What are the key properties of N-cyclopropyl-4-[6-(2,5-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

N-cyclopropyl-4-[6-(2,5-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 547.55 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[6-(2,5-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 56928911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).