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

C27H24BrFN6O4 — CID 126622868

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

(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126622868) has the molecular formula C27H24BrFN6O4 and a molecular weight of 595.43 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 126622868
• Molecular Formula: C27H24BrFN6O4
• Molecular Weight: 595.43 g/mol
• Exact Mass: 594.10
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2cc(O)c(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C27H24BrFN6O4/c1-14(36)20-12-34(21-8-23(37)18(7-19(20)21)16-9-30-15(2)31-10-16)13-26(38)35-11-17(29)6-22(35)27(39)33-25-5-3-4-24(28)32-25/h3-5,7-10,12,17,22,37H,6,11,13H2,1-2H3,(H,32,33,39)/t17-,22+/m1/s1
• InChIKey: PJPPLXDHQWEKJR-VGSWGCGISA-N
• XLogP: 4.05
• TPSA: 130.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.43
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126622868) is (2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2cc(O)c(-c3cnc(C)nc3)cc12.

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

The InChIKey is PJPPLXDHQWEKJR-VGSWGCGISA-N. The full InChI is InChI=1S/C27H24BrFN6O4/c1-14(36)20-12-34(21-8-23(37)18(7-19(20)21)16-9-30-15(2)31-10-16)13-26(38)35-11-17(29)6-22(35)27(39)33-25-5-3-4-24(28)32-25/h3-5,7-10,12,17,22,37H,6,11,13H2,1-2H3,(H,32,33,39)/t17-,22+/m1/s1.

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

(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 595.43 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126622868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).