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

C27H24BrFN6O4 — CID 118324790

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(Oc3ncc(C)cn3)cc12
InChIInChI=1S/C27H24BrFN6O4/c1-15-10-30-27(31-11-15)39-18-6-7-21-19(9-18)20(16(2)36)13-34(21)14-25(37)35-12-17(29)8-22(35)26(38)33-24-5-3-4-23(28)32-24/h3-7,9-11,13,17,22H,8,12,14H2,1-2H3,(H,32,33,38)/t17-,22+/m1/s1
InChIKeyVQEYRKKNYMUEQY-VGSWGCGISA-N
MW595.43 g/mol
LogP4.47
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118324790) has the molecular formula C27H24BrFN6O4 and a molecular weight of 595.43 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID118324790
Molecular FormulaC27H24BrFN6O4
Molecular Weight595.43 g/mol
Exact Mass594.10
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(Oc3ncc(C)cn3)cc12
InChIInChI=1S/C27H24BrFN6O4/c1-15-10-30-27(31-11-15)39-18-6-7-21-19(9-18)20(16(2)36)13-34(21)14-25(37)35-12-17(29)8-22(35)26(38)33-24-5-3-4-23(28)32-24/h3-7,9-11,13,17,22H,8,12,14H2,1-2H3,(H,32,33,38)/t17-,22+/m1/s1
InChIKeyVQEYRKKNYMUEQY-VGSWGCGISA-N
XLogP4.47
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.43
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 118324790) is (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindol-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)c2ccc(Oc3ncc(C)cn3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is VQEYRKKNYMUEQY-VGSWGCGISA-N. The full InChI is InChI=1S/C27H24BrFN6O4/c1-15-10-30-27(31-11-15)39-18-6-7-21-19(9-18)20(16(2)36)13-34(21)14-25(37)35-12-17(29)8-22(35)26(38)33-24-5-3-4-23(28)32-24/h3-7,9-11,13,17,22H,8,12,14H2,1-2H3,(H,32,33,38)/t17-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 595.43 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118324790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).