N-cyclopropyl-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide

C27H23F6N5OS — CID 56928909

About N-cyclopropyl-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide

N-cyclopropyl-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide (PubChem CID 56928909) has the molecular formula C27H23F6N5OS and a molecular weight of 579.57 g/mol. Its IUPAC name is N-cyclopropyl-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
• PubChem CID: 56928909
• Molecular Formula: C27H23F6N5OS
• Molecular Weight: 579.57 g/mol
• Exact Mass: 579.15
• IUPAC Name: N-cyclopropyl-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
• SMILES: Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4ccc(C(F)(F)F)cc4)nn23)ccc1C(=O)NC1CC1
• InChI: InChI=1S/C27H23F6N5OS/c1-15-12-16(2-9-20(15)25(39)36-18-5-6-18)22-14-35-24-21(34-11-10-26(28,29)30)13-23(37-38(22)24)40-19-7-3-17(4-8-19)27(31,32)33/h2-4,7-9,12-14,18,34H,5-6,10-11H2,1H3,(H,36,39)
• InChIKey: NCYCTKIJPPGLBI-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 71.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.57
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?

The IUPAC name of N-cyclopropyl-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide (CID 56928909) is N-cyclopropyl-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide.

What is the SMILES notation for N-cyclopropyl-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?

The canonical SMILES for N-cyclopropyl-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4ccc(C(F)(F)F)cc4)nn23)ccc1C(=O)NC1CC1.

What is the InChIKey of N-cyclopropyl-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?

The InChIKey is NCYCTKIJPPGLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6N5OS/c1-15-12-16(2-9-20(15)25(39)36-18-5-6-18)22-14-35-24-21(34-11-10-26(28,29)30)13-23(37-38(22)24)40-19-7-3-17(4-8-19)27(31,32)33/h2-4,7-9,12-14,18,34H,5-6,10-11H2,1H3,(H,36,39).

What are the key properties of N-cyclopropyl-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?

N-cyclopropyl-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide has a molecular weight of 579.57 g/mol, XLogP of 7.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide is sourced from PubChem (CID 56928909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).