N-[4-[3-methyl-2-[[1,1,2-trimethyl-3-oxo-7-(trifluoromethyl)isoindol-5-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide

C27H25F3N6O3 — CID 157041526

About N-[4-[3-methyl-2-[[1,1,2-trimethyl-3-oxo-7-(trifluoromethyl)isoindol-5-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide

N-[4-[3-methyl-2-[[1,1,2-trimethyl-3-oxo-7-(trifluoromethyl)isoindol-5-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide (PubChem CID 157041526) has the molecular formula C27H25F3N6O3 and a molecular weight of 538.53 g/mol. Its IUPAC name is N-[4-[3-methyl-2-[[1,1,2-trimethyl-3-oxo-7-(trifluoromethyl)isoindol-5-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[3-methyl-2-[[1,1,2-trimethyl-3-oxo-7-(trifluoromethyl)isoindol-5-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide
• PubChem CID: 157041526
• Molecular Formula: C27H25F3N6O3
• Molecular Weight: 538.53 g/mol
• Exact Mass: 538.19
• IUPAC Name: N-[4-[3-methyl-2-[[1,1,2-trimethyl-3-oxo-7-(trifluoromethyl)isoindol-5-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1cc(Oc2ccc3nc(Nc4cc5c(c(C(F)(F)F)c4)C(C)(C)N(C)C5=O)n(C)c3c2)ccn1
• InChI: InChI=1S/C27H25F3N6O3/c1-14(37)32-22-13-17(8-9-31-22)39-16-6-7-20-21(12-16)35(4)25(34-20)33-15-10-18-23(19(11-15)27(28,29)30)26(2,3)36(5)24(18)38/h6-13H,1-5H3,(H,33,34)(H,31,32,37)
• InChIKey: BQLNZKXTLAXPQP-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.53
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-methyl-2-[[1,1,2-trimethyl-3-oxo-7-(trifluoromethyl)isoindol-5-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide?

The IUPAC name of N-[4-[3-methyl-2-[[1,1,2-trimethyl-3-oxo-7-(trifluoromethyl)isoindol-5-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide (CID 157041526) is N-[4-[3-methyl-2-[[1,1,2-trimethyl-3-oxo-7-(trifluoromethyl)isoindol-5-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide.

What is the SMILES notation for N-[4-[3-methyl-2-[[1,1,2-trimethyl-3-oxo-7-(trifluoromethyl)isoindol-5-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide?

The canonical SMILES for N-[4-[3-methyl-2-[[1,1,2-trimethyl-3-oxo-7-(trifluoromethyl)isoindol-5-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide is CC(=O)Nc1cc(Oc2ccc3nc(Nc4cc5c(c(C(F)(F)F)c4)C(C)(C)N(C)C5=O)n(C)c3c2)ccn1.

What is the InChIKey of N-[4-[3-methyl-2-[[1,1,2-trimethyl-3-oxo-7-(trifluoromethyl)isoindol-5-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide?

The InChIKey is BQLNZKXTLAXPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O3/c1-14(37)32-22-13-17(8-9-31-22)39-16-6-7-20-21(12-16)35(4)25(34-20)33-15-10-18-23(19(11-15)27(28,29)30)26(2,3)36(5)24(18)38/h6-13H,1-5H3,(H,33,34)(H,31,32,37).

What are the key properties of N-[4-[3-methyl-2-[[1,1,2-trimethyl-3-oxo-7-(trifluoromethyl)isoindol-5-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide?

N-[4-[3-methyl-2-[[1,1,2-trimethyl-3-oxo-7-(trifluoromethyl)isoindol-5-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 538.53 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-methyl-2-[[1,1,2-trimethyl-3-oxo-7-(trifluoromethyl)isoindol-5-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 157041526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).