(2S,4R)-1-[2-[5-(2-acetamidopyrimidin-5-yl)-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C27H24BrFN8O4 — CID 126623314

About (2S,4R)-1-[2-[5-(2-acetamidopyrimidin-5-yl)-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[5-(2-acetamidopyrimidin-5-yl)-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623314) has the molecular formula C27H24BrFN8O4 and a molecular weight of 623.44 g/mol. Its IUPAC name is (2S,4R)-1-[2-[5-(2-acetamidopyrimidin-5-yl)-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[5-(2-acetamidopyrimidin-5-yl)-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 126623314
• Molecular Formula: C27H24BrFN8O4
• Molecular Weight: 623.44 g/mol
• Exact Mass: 622.11
• IUPAC Name: (2S,4R)-1-[2-[5-(2-acetamidopyrimidin-5-yl)-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)Nc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1
• InChI: InChI=1S/C27H24BrFN8O4/c1-14(38)25-19-8-16(17-10-30-27(31-11-17)32-15(2)39)6-7-20(19)37(35-25)13-24(40)36-12-18(29)9-21(36)26(41)34-23-5-3-4-22(28)33-23/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,33,34,41)(H,30,31,32,39)/t18-,21+/m1/s1
• InChIKey: JEVJRTNQOHXCQY-NQIIRXRSSA-N
• XLogP: 3.39
• TPSA: 152.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.44
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[5-(2-acetamidopyrimidin-5-yl)-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[5-(2-acetamidopyrimidin-5-yl)-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126623314) is (2S,4R)-1-[2-[5-(2-acetamidopyrimidin-5-yl)-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[5-(2-acetamidopyrimidin-5-yl)-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[5-(2-acetamidopyrimidin-5-yl)-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)Nc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.

What is the InChIKey of (2S,4R)-1-[2-[5-(2-acetamidopyrimidin-5-yl)-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is JEVJRTNQOHXCQY-NQIIRXRSSA-N. The full InChI is InChI=1S/C27H24BrFN8O4/c1-14(38)25-19-8-16(17-10-30-27(31-11-17)32-15(2)39)6-7-20(19)37(35-25)13-24(40)36-12-18(29)9-21(36)26(41)34-23-5-3-4-22(28)33-23/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,33,34,41)(H,30,31,32,39)/t18-,21+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[5-(2-acetamidopyrimidin-5-yl)-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[5-(2-acetamidopyrimidin-5-yl)-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 623.44 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[5-(2-acetamidopyrimidin-5-yl)-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).