N-butan-2-yl-4-[6-[2-(4-methoxyphenyl)-1,3-dithiolan-2-yl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C31H34F3N5O2S2 — CID 123886429

About N-butan-2-yl-4-[6-[2-(4-methoxyphenyl)-1,3-dithiolan-2-yl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

N-butan-2-yl-4-[6-[2-(4-methoxyphenyl)-1,3-dithiolan-2-yl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 123886429) has the molecular formula C31H34F3N5O2S2 and a molecular weight of 629.77 g/mol. Its IUPAC name is N-butan-2-yl-4-[6-[2-(4-methoxyphenyl)-1,3-dithiolan-2-yl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-4-[6-[2-(4-methoxyphenyl)-1,3-dithiolan-2-yl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• PubChem CID: 123886429
• Molecular Formula: C31H34F3N5O2S2
• Molecular Weight: 629.77 g/mol
• Exact Mass: 629.21
• IUPAC Name: N-butan-2-yl-4-[6-[2-(4-methoxyphenyl)-1,3-dithiolan-2-yl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• SMILES: CCC(C)NC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(C4(c5ccc(OC)cc5)SCCS4)nn23)cc1C
• InChI: InChI=1S/C31H34F3N5O2S2/c1-5-20(3)37-29(40)24-11-6-21(16-19(24)2)26-18-36-28-25(35-13-12-30(32,33)34)17-27(38-39(26)28)31(42-14-15-43-31)22-7-9-23(41-4)10-8-22/h6-11,16-18,20,35H,5,12-15H2,1-4H3,(H,37,40)
• InChIKey: SLFCGCAUHGOXQO-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 80.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.77
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[6-[2-(4-methoxyphenyl)-1,3-dithiolan-2-yl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The IUPAC name of N-butan-2-yl-4-[6-[2-(4-methoxyphenyl)-1,3-dithiolan-2-yl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 123886429) is N-butan-2-yl-4-[6-[2-(4-methoxyphenyl)-1,3-dithiolan-2-yl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

What is the SMILES notation for N-butan-2-yl-4-[6-[2-(4-methoxyphenyl)-1,3-dithiolan-2-yl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The canonical SMILES for N-butan-2-yl-4-[6-[2-(4-methoxyphenyl)-1,3-dithiolan-2-yl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is CCC(C)NC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(C4(c5ccc(OC)cc5)SCCS4)nn23)cc1C.

What is the InChIKey of N-butan-2-yl-4-[6-[2-(4-methoxyphenyl)-1,3-dithiolan-2-yl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The InChIKey is SLFCGCAUHGOXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O2S2/c1-5-20(3)37-29(40)24-11-6-21(16-19(24)2)26-18-36-28-25(35-13-12-30(32,33)34)17-27(38-39(26)28)31(42-14-15-43-31)22-7-9-23(41-4)10-8-22/h6-11,16-18,20,35H,5,12-15H2,1-4H3,(H,37,40).

What are the key properties of N-butan-2-yl-4-[6-[2-(4-methoxyphenyl)-1,3-dithiolan-2-yl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

N-butan-2-yl-4-[6-[2-(4-methoxyphenyl)-1,3-dithiolan-2-yl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 629.77 g/mol, XLogP of 7.29, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-4-[6-[2-(4-methoxyphenyl)-1,3-dithiolan-2-yl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 123886429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).