(3R)-1-[[4-[(E)-2-[2-fluoro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid

C39H40F2N4O5 — CID 163459313

About (3R)-1-[[4-[(E)-2-[2-fluoro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[4-[(E)-2-[2-fluoro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 163459313) has the molecular formula C39H40F2N4O5 and a molecular weight of 682.77 g/mol. Its IUPAC name is (3R)-1-[[4-[(E)-2-[2-fluoro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[[4-[(E)-2-[2-fluoro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 163459313
• Molecular Formula: C39H40F2N4O5
• Molecular Weight: 682.77 g/mol
• Exact Mass: 682.30
• IUPAC Name: (3R)-1-[[4-[(E)-2-[2-fluoro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: COc1cc(/C=C/c2cccc(-c3cccc(NC(=O)c4ccc(CN5CC[C@@H](O)C5)cn4)c3F)c2F)c(C)cc1CN1CC[C@@H](C(=O)O)C1
• InChI: InChI=1S/C39H40F2N4O5/c1-24-17-29(22-45-15-13-28(21-45)39(48)49)35(50-2)18-27(24)11-10-26-5-3-6-31(36(26)40)32-7-4-8-33(37(32)41)43-38(47)34-12-9-25(19-42-34)20-44-16-14-30(46)23-44/h3-12,17-19,28,30,46H,13-16,20-23H2,1-2H3,(H,43,47)(H,48,49)/b11-10+/t28-,30-/m1/s1
• InChIKey: BNFVJRLOIUCOOU-AHKJCMALSA-N
• XLogP: 6.24
• TPSA: 115.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.77
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[4-[(E)-2-[2-fluoro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[[4-[(E)-2-[2-fluoro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid (CID 163459313) is (3R)-1-[[4-[(E)-2-[2-fluoro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[[4-[(E)-2-[2-fluoro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[[4-[(E)-2-[2-fluoro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid is COc1cc(/C=C/c2cccc(-c3cccc(NC(=O)c4ccc(CN5CC[C@@H](O)C5)cn4)c3F)c2F)c(C)cc1CN1CC[C@@H](C(=O)O)C1.

What is the InChIKey of (3R)-1-[[4-[(E)-2-[2-fluoro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is BNFVJRLOIUCOOU-AHKJCMALSA-N. The full InChI is InChI=1S/C39H40F2N4O5/c1-24-17-29(22-45-15-13-28(21-45)39(48)49)35(50-2)18-27(24)11-10-26-5-3-6-31(36(26)40)32-7-4-8-33(37(32)41)43-38(47)34-12-9-25(19-42-34)20-44-16-14-30(46)23-44/h3-12,17-19,28,30,46H,13-16,20-23H2,1-2H3,(H,43,47)(H,48,49)/b11-10+/t28-,30-/m1/s1.

What are the key properties of (3R)-1-[[4-[(E)-2-[2-fluoro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid?

(3R)-1-[[4-[(E)-2-[2-fluoro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 682.77 g/mol, XLogP of 6.24, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[4-[(E)-2-[2-fluoro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 163459313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).