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

C30H32F3N5O2S — CID 118944796

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

N-cyclopropyl-4-[6-(2-methoxy-3-propan-2-ylphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 118944796) has the molecular formula C30H32F3N5O2S and a molecular weight of 583.68 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(2-methoxy-3-propan-2-ylphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[6-(2-methoxy-3-propan-2-ylphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• PubChem CID: 118944796
• Molecular Formula: C30H32F3N5O2S
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.22
• IUPAC Name: N-cyclopropyl-4-[6-(2-methoxy-3-propan-2-ylphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• SMILES: COc1c(Sc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)cccc1C(C)C
• InChI: InChI=1S/C30H32F3N5O2S/c1-17(2)21-6-5-7-25(27(21)40-4)41-26-15-23(34-13-12-30(31,32)33)28-35-16-24(38(28)37-26)19-8-11-22(18(3)14-19)29(39)36-20-9-10-20/h5-8,11,14-17,20,34H,9-10,12-13H2,1-4H3,(H,36,39)
• InChIKey: KSZVPTAHRDRHKJ-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 80.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-4-[6-(2-methoxy-3-propan-2-ylphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 118944796) is N-cyclopropyl-4-[6-(2-methoxy-3-propan-2-ylphenyl)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-methoxy-3-propan-2-ylphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The canonical SMILES for N-cyclopropyl-4-[6-(2-methoxy-3-propan-2-ylphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is COc1c(Sc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)cccc1C(C)C.

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

The InChIKey is KSZVPTAHRDRHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O2S/c1-17(2)21-6-5-7-25(27(21)40-4)41-26-15-23(34-13-12-30(31,32)33)28-35-16-24(38(28)37-26)19-8-11-22(18(3)14-19)29(39)36-20-9-10-20/h5-8,11,14-17,20,34H,9-10,12-13H2,1-4H3,(H,36,39).

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

N-cyclopropyl-4-[6-(2-methoxy-3-propan-2-ylphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 583.68 g/mol, XLogP of 7.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[6-(2-methoxy-3-propan-2-ylphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 118944796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).