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

C27H17ClF5N5O3 — CID 166822166

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

N-[6-(4-amino-2-methoxypyrimidin-5-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166822166) has the molecular formula C27H17ClF5N5O3 and a molecular weight of 589.91 g/mol. Its IUPAC name is N-[6-(4-amino-2-methoxypyrimidin-5-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[6-(4-amino-2-methoxypyrimidin-5-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 166822166
• Molecular Formula: C27H17ClF5N5O3
• Molecular Weight: 589.91 g/mol
• Exact Mass: 589.09
• IUPAC Name: N-[6-(4-amino-2-methoxypyrimidin-5-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: COc1ncc(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)c(N)n1
• InChI: InChI=1S/C27H17ClF5N5O3/c1-41-26-35-10-18(23(34)38-26)11-6-17-21(22(37-25(17)40)16-9-14(29)2-3-19(16)28)20(7-11)36-24(39)12-4-13(27(31,32)33)8-15(30)5-12/h2-10,22H,1H3,(H,36,39)(H,37,40)(H2,34,35,38)
• InChIKey: QBIUYWBVSNTDQW-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 119.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.91
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[6-(4-amino-2-methoxypyrimidin-5-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166822166) is N-[6-(4-amino-2-methoxypyrimidin-5-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[6-(4-amino-2-methoxypyrimidin-5-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is COc1ncc(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)c(N)n1.

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

The InChIKey is QBIUYWBVSNTDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF5N5O3/c1-41-26-35-10-18(23(34)38-26)11-6-17-21(22(37-25(17)40)16-9-14(29)2-3-19(16)28)20(7-11)36-24(39)12-4-13(27(31,32)33)8-15(30)5-12/h2-10,22H,1H3,(H,36,39)(H,37,40)(H2,34,35,38).

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

N-[6-(4-amino-2-methoxypyrimidin-5-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 589.91 g/mol, XLogP of 5.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(4-amino-2-methoxypyrimidin-5-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166822166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).