(2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C₃₂H₃₄FIN₆O₂ — CID 139553414

About (2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 139553414) has the molecular formula C₃₂H₃₄FIN₆O₂ and a molecular weight of 680.57 g/mol. Its IUPAC name is (2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 139553414
• Molecular Formula: C₃₂H₃₄FIN₆O₂
• Molecular Weight: 680.57 g/mol
• Exact Mass: 680.18
• IUPAC Name: (2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
• SMILES: Cn1nnc2cc(CNC(=O)[C@@H]3CC(CCc4ccc(I)c(F)c4)CN3C(=O)C3C[C@@H](c4ccccc4)CN3)ccc21
• InChI: InChI=1S/C32H34FIN6O2/c1-39-29-12-10-21(14-27(29)37-38-39)17-36-31(41)30-15-22(8-7-20-9-11-26(34)25(33)13-20)19-40(30)32(42)28-16-24(18-35-28)23-5-3-2-4-6-23/h2-6,9-14,22,24,28,30,35H,7-8,15-19H2,1H3,(H,36,41)/t22?,24-,28?,30+/m1/s1
• InChIKey: BNYHMNJSRUDTTI-YSLGVCKCSA-N
• XLogP: 4.32
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.57
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 139553414) is (2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is Cn1nnc2cc(CNC(=O)[C@@H]3CC(CCc4ccc(I)c(F)c4)CN3C(=O)C3C[C@@H](c4ccccc4)CN3)ccc21.

What is the InChIKey of (2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is BNYHMNJSRUDTTI-YSLGVCKCSA-N. The full InChI is InChI=1S/C32H34FIN6O2/c1-39-29-12-10-21(14-27(29)37-38-39)17-36-31(41)30-15-22(8-7-20-9-11-26(34)25(33)13-20)19-40(30)32(42)28-16-24(18-35-28)23-5-3-2-4-6-23/h2-6,9-14,22,24,28,30,35H,7-8,15-19H2,1H3,(H,36,41)/t22?,24-,28?,30+/m1/s1.

What are the key properties of (2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

(2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 680.57 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139553414 — identifiers, structure, computed properties (public domain)

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