(2S,4R)-1-[2-[3-acetyl-5-[2-(2-methylpyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide

C32H30FN5O3 — CID 126623291

About (2S,4R)-1-[2-[3-acetyl-5-[2-(2-methylpyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-[2-(2-methylpyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide (PubChem CID 126623291) has the molecular formula C32H30FN5O3 and a molecular weight of 551.62 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-[2-(2-methylpyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-[2-(2-methylpyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide
• PubChem CID: 126623291
• Molecular Formula: C32H30FN5O3
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.23
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-[2-(2-methylpyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCc2ccccc2)c2ccc(C#Cc3cnc(C)nc3)cc12
• InChI: InChI=1S/C32H30FN5O3/c1-21(39)28-19-37(29-11-10-24(14-27(28)29)8-9-25-16-35-22(2)36-17-25)20-31(40)38-18-26(33)15-30(38)32(41)34-13-12-23-6-4-3-5-7-23/h3-7,10-11,14,16-17,19,26,30H,12-13,15,18,20H2,1-2H3,(H,34,41)/t26-,30+/m1/s1
• InChIKey: TWCRLJPYFAJHPJ-VIZCGCQYSA-N
• XLogP: 3.64
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[2-(2-methylpyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[2-(2-methylpyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide (CID 126623291) is (2S,4R)-1-[2-[3-acetyl-5-[2-(2-methylpyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-[2-(2-methylpyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-[2-(2-methylpyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCc2ccccc2)c2ccc(C#Cc3cnc(C)nc3)cc12.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-[2-(2-methylpyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide?

The InChIKey is TWCRLJPYFAJHPJ-VIZCGCQYSA-N. The full InChI is InChI=1S/C32H30FN5O3/c1-21(39)28-19-37(29-11-10-24(14-27(28)29)8-9-25-16-35-22(2)36-17-25)20-31(40)38-18-26(33)15-30(38)32(41)34-13-12-23-6-4-3-5-7-23/h3-7,10-11,14,16-17,19,26,30H,12-13,15,18,20H2,1-2H3,(H,34,41)/t26-,30+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-[2-(2-methylpyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-acetyl-5-[2-(2-methylpyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide has a molecular weight of 551.62 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-[2-(2-methylpyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 126623291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).