2-[(1R)-1-[[5-bromo-2-(diacetylamino)-3-pyridinyl]oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide

C25H24BrFN6O4 — CID 134950184

About 2-[(1R)-1-[[5-bromo-2-(diacetylamino)-3-pyridinyl]oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide

2-[(1R)-1-[[5-bromo-2-(diacetylamino)-3-pyridinyl]oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide (PubChem CID 134950184) has the molecular formula C25H24BrFN6O4 and a molecular weight of 571.41 g/mol. Its IUPAC name is 2-[(1R)-1-[[5-bromo-2-(diacetylamino)-3-pyridinyl]oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[(1R)-1-[[5-bromo-2-(diacetylamino)-3-pyridinyl]oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide
• PubChem CID: 134950184
• Molecular Formula: C25H24BrFN6O4
• Molecular Weight: 571.41 g/mol
• Exact Mass: 570.10
• IUPAC Name: 2-[(1R)-1-[[5-bromo-2-(diacetylamino)-3-pyridinyl]oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide
• SMILES: CC(=O)N(C(C)=O)c1ncc(Br)cc1O[C@H](C)c1cc(F)ccc1C(=O)N(C)Cc1cc(C#N)n(C)n1
• InChI: InChI=1S/C25H24BrFN6O4/c1-14(37-23-8-17(26)12-29-24(23)33(15(2)34)16(3)35)22-9-18(27)6-7-21(22)25(36)31(4)13-19-10-20(11-28)32(5)30-19/h6-10,12,14H,13H2,1-5H3/t14-/m1/s1
• InChIKey: KBHSZIPJZZKPDB-CQSZACIVSA-N
• XLogP: 3.90
• TPSA: 121.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.41
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[5-bromo-2-(diacetylamino)-3-pyridinyl]oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide?

The IUPAC name of 2-[(1R)-1-[[5-bromo-2-(diacetylamino)-3-pyridinyl]oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide (CID 134950184) is 2-[(1R)-1-[[5-bromo-2-(diacetylamino)-3-pyridinyl]oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide.

What is the SMILES notation for 2-[(1R)-1-[[5-bromo-2-(diacetylamino)-3-pyridinyl]oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide?

The canonical SMILES for 2-[(1R)-1-[[5-bromo-2-(diacetylamino)-3-pyridinyl]oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide is CC(=O)N(C(C)=O)c1ncc(Br)cc1O[C@H](C)c1cc(F)ccc1C(=O)N(C)Cc1cc(C#N)n(C)n1.

What is the InChIKey of 2-[(1R)-1-[[5-bromo-2-(diacetylamino)-3-pyridinyl]oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide?

The InChIKey is KBHSZIPJZZKPDB-CQSZACIVSA-N. The full InChI is InChI=1S/C25H24BrFN6O4/c1-14(37-23-8-17(26)12-29-24(23)33(15(2)34)16(3)35)22-9-18(27)6-7-21(22)25(36)31(4)13-19-10-20(11-28)32(5)30-19/h6-10,12,14H,13H2,1-5H3/t14-/m1/s1.

What are the key properties of 2-[(1R)-1-[[5-bromo-2-(diacetylamino)-3-pyridinyl]oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide?

2-[(1R)-1-[[5-bromo-2-(diacetylamino)-3-pyridinyl]oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide has a molecular weight of 571.41 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-[[5-bromo-2-(diacetylamino)-3-pyridinyl]oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 134950184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).