N-[3-(2-chloro-5-fluorophenyl)-6-(3-methylimidazo[1,2-b]pyridazin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C29H17ClF5N5O2 — CID 166822585

About N-[3-(2-chloro-5-fluorophenyl)-6-(3-methylimidazo[1,2-b]pyridazin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[3-(2-chloro-5-fluorophenyl)-6-(3-methylimidazo[1,2-b]pyridazin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166822585) has the molecular formula C29H17ClF5N5O2 and a molecular weight of 597.93 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-(3-methylimidazo[1,2-b]pyridazin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-fluorophenyl)-6-(3-methylimidazo[1,2-b]pyridazin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 166822585
• Molecular Formula: C29H17ClF5N5O2
• Molecular Weight: 597.93 g/mol
• Exact Mass: 597.10
• IUPAC Name: N-[3-(2-chloro-5-fluorophenyl)-6-(3-methylimidazo[1,2-b]pyridazin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: Cc1cnc2ccc(-c3cc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c4c(c3)C(=O)NC4c3cc(F)ccc3Cl)nn12
• InChI: InChI=1S/C29H17ClF5N5O2/c1-13-12-36-24-5-4-22(39-40(13)24)14-8-20-25(26(38-28(20)42)19-11-17(31)2-3-21(19)30)23(9-14)37-27(41)15-6-16(29(33,34)35)10-18(32)7-15/h2-12,26H,1H3,(H,37,41)(H,38,42)
• InChIKey: USMYLXCLCWJQQO-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 88.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.93
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(3-methylimidazo[1,2-b]pyridazin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(3-methylimidazo[1,2-b]pyridazin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166822585) is N-[3-(2-chloro-5-fluorophenyl)-6-(3-methylimidazo[1,2-b]pyridazin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-6-(3-methylimidazo[1,2-b]pyridazin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-(3-methylimidazo[1,2-b]pyridazin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cc1cnc2ccc(-c3cc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c4c(c3)C(=O)NC4c3cc(F)ccc3Cl)nn12.

What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-6-(3-methylimidazo[1,2-b]pyridazin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is USMYLXCLCWJQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17ClF5N5O2/c1-13-12-36-24-5-4-22(39-40(13)24)14-8-20-25(26(38-28(20)42)19-11-17(31)2-3-21(19)30)23(9-14)37-27(41)15-6-16(29(33,34)35)10-18(32)7-15/h2-12,26H,1H3,(H,37,41)(H,38,42).

What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-6-(3-methylimidazo[1,2-b]pyridazin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[3-(2-chloro-5-fluorophenyl)-6-(3-methylimidazo[1,2-b]pyridazin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 597.93 g/mol, XLogP of 6.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-5-fluorophenyl)-6-(3-methylimidazo[1,2-b]pyridazin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166822585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).