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

C27H27F2N5O2S — CID 56928805

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

N-cyclopropyl-4-[6-(2,6-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 56928805) has the molecular formula C27H27F2N5O2S and a molecular weight of 523.61 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(2,6-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-(2,6-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• PubChem CID: 56928805
• Molecular Formula: C27H27F2N5O2S
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.19
• IUPAC Name: N-cyclopropyl-4-[6-(2,6-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(Sc4c(F)cccc4F)nn23)ccc1C(=O)NC1CC1
• InChI: InChI=1S/C27H27F2N5O2S/c1-15-11-16(7-10-18(15)26(35)32-17-8-9-17)22-13-30-25-21(31-14-27(2,3)36)12-23(33-34(22)25)37-24-19(28)5-4-6-20(24)29/h4-7,10-13,17,31,36H,8-9,14H2,1-3H3,(H,32,35)
• InChIKey: KBVIPCSBPGOWBL-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-(2,6-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-(2,6-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 56928805) is N-cyclopropyl-4-[6-(2,6-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-(2,6-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-(2,6-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(Sc4c(F)cccc4F)nn23)ccc1C(=O)NC1CC1.

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

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

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

N-cyclopropyl-4-[6-(2,6-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-(2,6-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 56928805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).