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

C27H27F2N5O2S — CID 56928487

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

N-cyclopropyl-4-[6-(3,5-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 56928487) has the molecular formula C27H27F2N5O2S and a molecular weight of 523.61 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3,5-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[6-(3,5-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• PubChem CID: 56928487
• Molecular Formula: C27H27F2N5O2S
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.19
• IUPAC Name: N-cyclopropyl-4-[6-(3,5-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• SMILES: Cc1cc(-c2cnc3c(NCC(C)(C)O)cc(Sc4cc(F)cc(F)c4)nn23)ccc1C(=O)NC1CC1
• InChI: InChI=1S/C27H27F2N5O2S/c1-15-8-16(4-7-21(15)26(35)32-19-5-6-19)23-13-30-25-22(31-14-27(2,3)36)12-24(33-34(23)25)37-20-10-17(28)9-18(29)11-20/h4,7-13,19,31,36H,5-6,14H2,1-3H3,(H,32,35)
• InChIKey: DIGALEXYONTKIS-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 91.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-4-[6-(3,5-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 56928487) is N-cyclopropyl-4-[6-(3,5-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

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

The canonical SMILES for N-cyclopropyl-4-[6-(3,5-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCC(C)(C)O)cc(Sc4cc(F)cc(F)c4)nn23)ccc1C(=O)NC1CC1.

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

The InChIKey is DIGALEXYONTKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O2S/c1-15-8-16(4-7-21(15)26(35)32-19-5-6-19)23-13-30-25-22(31-14-27(2,3)36)12-24(33-34(23)25)37-20-10-17(28)9-18(29)11-20/h4,7-13,19,31,36H,5-6,14H2,1-3H3,(H,32,35).

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

N-cyclopropyl-4-[6-(3,5-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 523.61 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[6-(3,5-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 56928487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).