1-[3-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-3-carboxylic acid

C32H31F2N3O5S — CID 148537074

About 1-[3-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-3-carboxylic acid

1-[3-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-3-carboxylic acid (PubChem CID 148537074) has the molecular formula C32H31F2N3O5S and a molecular weight of 607.68 g/mol. Its IUPAC name is 1-[3-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 148537074
• Molecular Formula: C32H31F2N3O5S
• Molecular Weight: 607.68 g/mol
• Exact Mass: 607.20
• IUPAC Name: 1-[3-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-3-carboxylic acid
• SMILES: Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc4cc(C(=O)NCCCN5CCC(C(=O)O)C5)sc34)cc2F)c1
• InChI: InChI=1S/C32H31F2N3O5S/c1-19-3-6-25(33)22(13-19)15-23(38)14-20-4-5-24(16-26(20)34)42-28-7-10-35-27-17-29(43-30(27)28)31(39)36-9-2-11-37-12-8-21(18-37)32(40)41/h3-7,10,13,16-17,21H,2,8-9,11-12,14-15,18H2,1H3,(H,36,39)(H,40,41)
• InChIKey: MRKZBUCLIOWCNK-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.68
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[3-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-3-carboxylic acid (CID 148537074) is 1-[3-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[3-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[3-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-3-carboxylic acid is Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc4cc(C(=O)NCCCN5CCC(C(=O)O)C5)sc34)cc2F)c1.

What is the InChIKey of 1-[3-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-3-carboxylic acid?

The InChIKey is MRKZBUCLIOWCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N3O5S/c1-19-3-6-25(33)22(13-19)15-23(38)14-20-4-5-24(16-26(20)34)42-28-7-10-35-27-17-29(43-30(27)28)31(39)36-9-2-11-37-12-8-21(18-37)32(40)41/h3-7,10,13,16-17,21H,2,8-9,11-12,14-15,18H2,1H3,(H,36,39)(H,40,41).

What are the key properties of 1-[3-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-3-carboxylic acid?

1-[3-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-3-carboxylic acid has a molecular weight of 607.68 g/mol, XLogP of 5.56, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 148537074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).