(2S,4R)-1-[2-[3-acetyl-5-(4-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide

C25H22BrFN8O4 — CID 126618365

About (2S,4R)-1-[2-[3-acetyl-5-(4-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(4-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126618365) has the molecular formula C25H22BrFN8O4 and a molecular weight of 597.41 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(4-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(4-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 126618365
• Molecular Formula: C25H22BrFN8O4
• Molecular Weight: 597.41 g/mol
• Exact Mass: 596.09
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(4-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(Oc3nccc(C)n3)cc12
• InChI: InChI=1S/C25H22BrFN8O4/c1-13-5-6-29-25(30-13)39-16-3-4-18-17(8-16)23(14(2)36)33-35(18)12-22(37)34-11-15(27)7-19(34)24(38)32-21-10-28-9-20(26)31-21/h3-6,8-10,15,19H,7,11-12H2,1-2H3,(H,31,32,38)/t15-,19+/m1/s1
• InChIKey: AIPMMZUTSBWWPY-BEFAXECRSA-N
• XLogP: 3.26
• TPSA: 145.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.41
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(4-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(4-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide (CID 126618365) is (2S,4R)-1-[2-[3-acetyl-5-(4-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(4-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(4-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(Oc3nccc(C)n3)cc12.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(4-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is AIPMMZUTSBWWPY-BEFAXECRSA-N. The full InChI is InChI=1S/C25H22BrFN8O4/c1-13-5-6-29-25(30-13)39-16-3-4-18-17(8-16)23(14(2)36)33-35(18)12-22(37)34-11-15(27)7-19(34)24(38)32-21-10-28-9-20(26)31-21/h3-6,8-10,15,19H,7,11-12H2,1-2H3,(H,31,32,38)/t15-,19+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(4-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-acetyl-5-(4-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 597.41 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-(4-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126618365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).