1-[(1S)-1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propyl]pyrrolidine-2,5-dione

C25H25ClFN3O3S — CID 138610206

About 1-[(1S)-1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propyl]pyrrolidine-2,5-dione

1-[(1S)-1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propyl]pyrrolidine-2,5-dione (PubChem CID 138610206) has the molecular formula C25H25ClFN3O3S and a molecular weight of 502.01 g/mol. Its IUPAC name is 1-[(1S)-1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[(1S)-1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propyl]pyrrolidine-2,5-dione
• PubChem CID: 138610206
• Molecular Formula: C25H25ClFN3O3S
• Molecular Weight: 502.01 g/mol
• Exact Mass: 501.13
• IUPAC Name: 1-[(1S)-1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propyl]pyrrolidine-2,5-dione
• SMILES: CC[C@@H](c1cc2nccc(-c3cc(Cl)cc(C)c3O[C@@H]3CNC[C@@H]3F)c2s1)N1C(=O)CCC1=O
• InChI: InChI=1S/C25H25ClFN3O3S/c1-3-19(30-22(31)4-5-23(30)32)21-10-18-25(34-21)15(6-7-29-18)16-9-14(26)8-13(2)24(16)33-20-12-28-11-17(20)27/h6-10,17,19-20,28H,3-5,11-12H2,1-2H3/t17-,19-,20+/m0/s1
• InChIKey: XXTSAIRFTUCSPJ-YSIASYRMSA-N
• XLogP: 5.21
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.01
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[(1S)-1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propyl]pyrrolidine-2,5-dione (CID 138610206) is 1-[(1S)-1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[(1S)-1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[(1S)-1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propyl]pyrrolidine-2,5-dione is CC[C@@H](c1cc2nccc(-c3cc(Cl)cc(C)c3O[C@@H]3CNC[C@@H]3F)c2s1)N1C(=O)CCC1=O.

What is the InChIKey of 1-[(1S)-1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propyl]pyrrolidine-2,5-dione?

The InChIKey is XXTSAIRFTUCSPJ-YSIASYRMSA-N. The full InChI is InChI=1S/C25H25ClFN3O3S/c1-3-19(30-22(31)4-5-23(30)32)21-10-18-25(34-21)15(6-7-29-18)16-9-14(26)8-13(2)24(16)33-20-12-28-11-17(20)27/h6-10,17,19-20,28H,3-5,11-12H2,1-2H3/t17-,19-,20+/m0/s1.

What are the key properties of 1-[(1S)-1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propyl]pyrrolidine-2,5-dione?

1-[(1S)-1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propyl]pyrrolidine-2,5-dione has a molecular weight of 502.01 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 138610206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).