1-[[7-[6-chloro-1-(4-fluoropyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

C25H24ClFN4O2S — CID 170429186

About 1-[[7-[6-chloro-1-(4-fluoropyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

1-[[7-[6-chloro-1-(4-fluoropyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 170429186) has the molecular formula C25H24ClFN4O2S and a molecular weight of 499.01 g/mol. Its IUPAC name is 1-[[7-[6-chloro-1-(4-fluoropyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[[7-[6-chloro-1-(4-fluoropyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 170429186
• Molecular Formula: C25H24ClFN4O2S
• Molecular Weight: 499.01 g/mol
• Exact Mass: 498.13
• IUPAC Name: 1-[[7-[6-chloro-1-(4-fluoropyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• SMILES: O=C1CCC(=O)N1Cc1cc2nccc(-c3cc(Cl)cc4c3N(C3CNCC3F)CCC4)c2s1
• InChI: InChI=1S/C25H24ClFN4O2S/c26-15-8-14-2-1-7-30(21-12-28-11-19(21)27)24(14)18(9-15)17-5-6-29-20-10-16(34-25(17)20)13-31-22(32)3-4-23(31)33/h5-6,8-10,19,21,28H,1-4,7,11-13H2
• InChIKey: XVTSFLHKOZEFQY-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.01
LogP ≤ 5	4.33
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-[[7-[6-chloro-1-(4-fluoropyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[[7-[6-chloro-1-(4-fluoropyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 170429186) is 1-[[7-[6-chloro-1-(4-fluoropyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[[7-[6-chloro-1-(4-fluoropyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[[7-[6-chloro-1-(4-fluoropyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1Cc1cc2nccc(-c3cc(Cl)cc4c3N(C3CNCC3F)CCC4)c2s1.

What is the InChIKey of 1-[[7-[6-chloro-1-(4-fluoropyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The InChIKey is XVTSFLHKOZEFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4O2S/c26-15-8-14-2-1-7-30(21-12-28-11-19(21)27)24(14)18(9-15)17-5-6-29-20-10-16(34-25(17)20)13-31-22(32)3-4-23(31)33/h5-6,8-10,19,21,28H,1-4,7,11-13H2.

What are the key properties of 1-[[7-[6-chloro-1-(4-fluoropyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

1-[[7-[6-chloro-1-(4-fluoropyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 499.01 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-[6-chloro-1-(4-fluoropyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 170429186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).