5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(3-hydroxyazetidine-1-carbonyl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide

C24H22F2N6O4S — CID 44552737

About 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(3-hydroxyazetidine-1-carbonyl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(3-hydroxyazetidine-1-carbonyl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide (PubChem CID 44552737) has the molecular formula C24H22F2N6O4S and a molecular weight of 528.54 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(3-hydroxyazetidine-1-carbonyl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(3-hydroxyazetidine-1-carbonyl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide
• PubChem CID: 44552737
• Molecular Formula: C24H22F2N6O4S
• Molecular Weight: 528.54 g/mol
• Exact Mass: 528.14
• IUPAC Name: 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(3-hydroxyazetidine-1-carbonyl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide
• SMILES: CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc4nc(C(=O)N5CC(O)C5)cn4n3)s2)c(F)c1
• InChI: InChI=1S/C24H22F2N6O4S/c1-24(2,36)11-5-14(25)20(15(26)6-11)17-7-13(21(27)34)22(37-17)29-18-3-4-19-28-16(10-32(19)30-18)23(35)31-8-12(33)9-31/h3-7,10,12,33,36H,8-9H2,1-2H3,(H2,27,34)(H,29,30)
• InChIKey: JAOJXQJJLCGXOW-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 146.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.54
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(3-hydroxyazetidine-1-carbonyl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide?

The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(3-hydroxyazetidine-1-carbonyl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide (CID 44552737) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(3-hydroxyazetidine-1-carbonyl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide.

What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(3-hydroxyazetidine-1-carbonyl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide?

The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(3-hydroxyazetidine-1-carbonyl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc4nc(C(=O)N5CC(O)C5)cn4n3)s2)c(F)c1.

What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(3-hydroxyazetidine-1-carbonyl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide?

The InChIKey is JAOJXQJJLCGXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O4S/c1-24(2,36)11-5-14(25)20(15(26)6-11)17-7-13(21(27)34)22(37-17)29-18-3-4-19-28-16(10-32(19)30-18)23(35)31-8-12(33)9-31/h3-7,10,12,33,36H,8-9H2,1-2H3,(H2,27,34)(H,29,30).

What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(3-hydroxyazetidine-1-carbonyl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide?

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(3-hydroxyazetidine-1-carbonyl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide has a molecular weight of 528.54 g/mol, XLogP of 2.62, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(3-hydroxyazetidine-1-carbonyl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 44552737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).