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

C25H22BrFN8O4 — CID 126643014

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

(2S,4R)-1-[2-[3-acetyl-5-[2-(hydroxymethyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126643014) 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-[2-(hydroxymethyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-[2-(hydroxymethyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 126643014
• Molecular Formula: C25H22BrFN8O4
• Molecular Weight: 597.41 g/mol
• Exact Mass: 596.09
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-[2-(hydroxymethyl)pyrimidin-5-yl]indazol-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(-c3cnc(CO)nc3)cc12
• InChI: InChI=1S/C25H22BrFN8O4/c1-13(37)24-17-4-14(15-6-29-22(12-36)30-7-15)2-3-18(17)35(33-24)11-23(38)34-10-16(27)5-19(34)25(39)32-21-9-28-8-20(26)31-21/h2-4,6-9,16,19,36H,5,10-12H2,1H3,(H,31,32,39)/t16-,19+/m1/s1
• InChIKey: MGVDPTDPEHEECJ-APWZRJJASA-N
• XLogP: 2.32
• TPSA: 156.09 Ų
• H-Bond Donors: 2
• 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	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[2-(hydroxymethyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide (CID 126643014) is (2S,4R)-1-[2-[3-acetyl-5-[2-(hydroxymethyl)pyrimidin-5-yl]indazol-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-[2-(hydroxymethyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-[2-(hydroxymethyl)pyrimidin-5-yl]indazol-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(-c3cnc(CO)nc3)cc12.

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

The InChIKey is MGVDPTDPEHEECJ-APWZRJJASA-N. The full InChI is InChI=1S/C25H22BrFN8O4/c1-13(37)24-17-4-14(15-6-29-22(12-36)30-7-15)2-3-18(17)35(33-24)11-23(38)34-10-16(27)5-19(34)25(39)32-21-9-28-8-20(26)31-21/h2-4,6-9,16,19,36H,5,10-12H2,1H3,(H,31,32,39)/t16-,19+/m1/s1.

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

(2S,4R)-1-[2-[3-acetyl-5-[2-(hydroxymethyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 597.41 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-[2-(hydroxymethyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126643014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).