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

C27H17ClF5N5O2 — CID 166822570

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

N-[6-(4-amino-2-methylpyrimidin-5-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166822570) has the molecular formula C27H17ClF5N5O2 and a molecular weight of 573.91 g/mol. Its IUPAC name is N-[6-(4-amino-2-methylpyrimidin-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-methylpyrimidin-5-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 166822570
• Molecular Formula: C27H17ClF5N5O2
• Molecular Weight: 573.91 g/mol
• Exact Mass: 573.10
• IUPAC Name: N-[6-(4-amino-2-methylpyrimidin-5-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: Cc1ncc(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)c(N)n1
• InChI: InChI=1S/C27H17ClF5N5O2/c1-11-35-10-19(24(34)36-11)12-6-18-22(23(38-26(18)40)17-9-15(29)2-3-20(17)28)21(7-12)37-25(39)13-4-14(27(31,32)33)8-16(30)5-13/h2-10,23H,1H3,(H,37,39)(H,38,40)(H2,34,35,36)
• InChIKey: CFRCQIJEAILYKU-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 110.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.91
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-amino-2-methylpyrimidin-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-methylpyrimidin-5-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166822570) is N-[6-(4-amino-2-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-5-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cc1ncc(-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-methylpyrimidin-5-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is CFRCQIJEAILYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF5N5O2/c1-11-35-10-19(24(34)36-11)12-6-18-22(23(38-26(18)40)17-9-15(29)2-3-20(17)28)21(7-12)37-25(39)13-4-14(27(31,32)33)8-16(30)5-13/h2-10,23H,1H3,(H,37,39)(H,38,40)(H2,34,35,36).

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

N-[6-(4-amino-2-methylpyrimidin-5-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 573.91 g/mol, XLogP of 6.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(4-amino-2-methylpyrimidin-5-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166822570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).