2-cyclopropyl-1-[4-[6-[2-(3-fluoro-2-methoxyphenyl)-1,3-dithiolan-2-yl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-2-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone

C60H58F8N8O4S2 — CID 162171883

About 2-cyclopropyl-1-[4-[6-[2-(3-fluoro-2-methoxyphenyl)-1,3-dithiolan-2-yl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-2-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone

2-cyclopropyl-1-[4-[6-[2-(3-fluoro-2-methoxyphenyl)-1,3-dithiolan-2-yl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-2-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone (PubChem CID 162171883) has the molecular formula C60H58F8N8O4S2 and a molecular weight of 1171.29 g/mol. Its IUPAC name is 2-cyclopropyl-1-[4-[6-[2-(3-fluoro-2-methoxyphenyl)-1,3-dithiolan-2-yl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-2-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone.

Molecular Properties

• Compound Name: 2-cyclopropyl-1-[4-[6-[2-(3-fluoro-2-methoxyphenyl)-1,3-dithiolan-2-yl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-2-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone
• PubChem CID: 162171883
• Molecular Formula: C60H58F8N8O4S2
• Molecular Weight: 1171.29 g/mol
• Exact Mass: 1170.39
• IUPAC Name: 2-cyclopropyl-1-[4-[6-[2-(3-fluoro-2-methoxyphenyl)-1,3-dithiolan-2-yl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-2-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone
• SMILES: COc1c(F)cccc1C1(c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)CC5CC5)c(C)c4)n3n2)SCCS1.COc1c(F)cccc1Cc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)CC4CC4)c(C)c3)n2n1
• InChI: InChI=1S/C31H30F4N4O2S2.C29H28F4N4O2/c1-18-14-20(8-9-21(18)26(40)15-19-6-7-19)25-17-37-29-24(36-11-10-30(33,34)35)16-27(38-39(25)29)31(42-12-13-43-31)22-4-3-5-23(32)28(22)41-2;1-17-12-19(8-9-22(17)26(38)13-18-6-7-18)25-16-35-28-24(34-11-10-29(31,32)33)15-21(36-37(25)28)14-20-4-3-5-23(30)27(20)39-2/h3-5,8-9,14,16-17,19,36H,6-7,10-13,15H2,1-2H3;3-5,8-9,12,15-16,18,34H,6-7,10-11,13-14H2,1-2H3
• InChIKey: ZNXBZXKSOKODPX-UHFFFAOYSA-N
• XLogP: 14.67
• TPSA: 137.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.29
LogP ≤ 5	14.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[4-[6-[2-(3-fluoro-2-methoxyphenyl)-1,3-dithiolan-2-yl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-2-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone?

The IUPAC name of 2-cyclopropyl-1-[4-[6-[2-(3-fluoro-2-methoxyphenyl)-1,3-dithiolan-2-yl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-2-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone (CID 162171883) is 2-cyclopropyl-1-[4-[6-[2-(3-fluoro-2-methoxyphenyl)-1,3-dithiolan-2-yl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-2-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone.

What is the SMILES notation for 2-cyclopropyl-1-[4-[6-[2-(3-fluoro-2-methoxyphenyl)-1,3-dithiolan-2-yl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-2-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone?

The canonical SMILES for 2-cyclopropyl-1-[4-[6-[2-(3-fluoro-2-methoxyphenyl)-1,3-dithiolan-2-yl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-2-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone is COc1c(F)cccc1C1(c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)CC5CC5)c(C)c4)n3n2)SCCS1.COc1c(F)cccc1Cc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)CC4CC4)c(C)c3)n2n1.

What is the InChIKey of 2-cyclopropyl-1-[4-[6-[2-(3-fluoro-2-methoxyphenyl)-1,3-dithiolan-2-yl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-2-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone?

The InChIKey is ZNXBZXKSOKODPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N4O2S2.C29H28F4N4O2/c1-18-14-20(8-9-21(18)26(40)15-19-6-7-19)25-17-37-29-24(36-11-10-30(33,34)35)16-27(38-39(25)29)31(42-12-13-43-31)22-4-3-5-23(32)28(22)41-2;1-17-12-19(8-9-22(17)26(38)13-18-6-7-18)25-16-35-28-24(34-11-10-29(31,32)33)15-21(36-37(25)28)14-20-4-3-5-23(30)27(20)39-2/h3-5,8-9,14,16-17,19,36H,6-7,10-13,15H2,1-2H3;3-5,8-9,12,15-16,18,34H,6-7,10-11,13-14H2,1-2H3.

What are the key properties of 2-cyclopropyl-1-[4-[6-[2-(3-fluoro-2-methoxyphenyl)-1,3-dithiolan-2-yl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-2-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone?

2-cyclopropyl-1-[4-[6-[2-(3-fluoro-2-methoxyphenyl)-1,3-dithiolan-2-yl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-2-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone has a molecular weight of 1171.29 g/mol, XLogP of 14.67, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-1-[4-[6-[2-(3-fluoro-2-methoxyphenyl)-1,3-dithiolan-2-yl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-2-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone is sourced from PubChem (CID 162171883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).