N-(2-cyanoethyl)-2-[(2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-7-pyrrolidin-1-ylindolizine-3-carbonyl]piperazin-2-yl]acetamide

C36H39FN6O2 — CID 50907193

About N-(2-cyanoethyl)-2-[(2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-7-pyrrolidin-1-ylindolizine-3-carbonyl]piperazin-2-yl]acetamide

N-(2-cyanoethyl)-2-[(2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-7-pyrrolidin-1-ylindolizine-3-carbonyl]piperazin-2-yl]acetamide (PubChem CID 50907193) has the molecular formula C36H39FN6O2 and a molecular weight of 606.75 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[(2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-7-pyrrolidin-1-ylindolizine-3-carbonyl]piperazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-cyanoethyl)-2-[(2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-7-pyrrolidin-1-ylindolizine-3-carbonyl]piperazin-2-yl]acetamide
• PubChem CID: 50907193
• Molecular Formula: C36H39FN6O2
• Molecular Weight: 606.75 g/mol
• Exact Mass: 606.31
• IUPAC Name: N-(2-cyanoethyl)-2-[(2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-7-pyrrolidin-1-ylindolizine-3-carbonyl]piperazin-2-yl]acetamide
• SMILES: Cc1c(F)cccc1Cc1c(-c2ccccc2)c2cc(N3CCCC3)ccn2c1C(=O)N1CCN[C@@H](CC(=O)NCCC#N)C1
• InChI: InChI=1S/C36H39FN6O2/c1-25-27(11-7-12-31(25)37)21-30-34(26-9-3-2-4-10-26)32-23-29(41-17-5-6-18-41)13-19-43(32)35(30)36(45)42-20-16-39-28(24-42)22-33(44)40-15-8-14-38/h2-4,7,9-13,19,23,28,39H,5-6,8,15-18,20-22,24H2,1H3,(H,40,44)/t28-/m0/s1
• InChIKey: BPHBPROFPXJCFH-NDEPHWFRSA-N
• XLogP: 5.08
• TPSA: 92.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.75
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[(2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-7-pyrrolidin-1-ylindolizine-3-carbonyl]piperazin-2-yl]acetamide?

The IUPAC name of N-(2-cyanoethyl)-2-[(2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-7-pyrrolidin-1-ylindolizine-3-carbonyl]piperazin-2-yl]acetamide (CID 50907193) is N-(2-cyanoethyl)-2-[(2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-7-pyrrolidin-1-ylindolizine-3-carbonyl]piperazin-2-yl]acetamide.

What is the SMILES notation for N-(2-cyanoethyl)-2-[(2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-7-pyrrolidin-1-ylindolizine-3-carbonyl]piperazin-2-yl]acetamide?

The canonical SMILES for N-(2-cyanoethyl)-2-[(2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-7-pyrrolidin-1-ylindolizine-3-carbonyl]piperazin-2-yl]acetamide is Cc1c(F)cccc1Cc1c(-c2ccccc2)c2cc(N3CCCC3)ccn2c1C(=O)N1CCN[C@@H](CC(=O)NCCC#N)C1.

What is the InChIKey of N-(2-cyanoethyl)-2-[(2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-7-pyrrolidin-1-ylindolizine-3-carbonyl]piperazin-2-yl]acetamide?

The InChIKey is BPHBPROFPXJCFH-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H39FN6O2/c1-25-27(11-7-12-31(25)37)21-30-34(26-9-3-2-4-10-26)32-23-29(41-17-5-6-18-41)13-19-43(32)35(30)36(45)42-20-16-39-28(24-42)22-33(44)40-15-8-14-38/h2-4,7,9-13,19,23,28,39H,5-6,8,15-18,20-22,24H2,1H3,(H,40,44)/t28-/m0/s1.

What are the key properties of N-(2-cyanoethyl)-2-[(2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-7-pyrrolidin-1-ylindolizine-3-carbonyl]piperazin-2-yl]acetamide?

N-(2-cyanoethyl)-2-[(2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-7-pyrrolidin-1-ylindolizine-3-carbonyl]piperazin-2-yl]acetamide has a molecular weight of 606.75 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanoethyl)-2-[(2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-7-pyrrolidin-1-ylindolizine-3-carbonyl]piperazin-2-yl]acetamide is sourced from PubChem (CID 50907193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).