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

C26H25F3N4O2S — CID 170428960

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

1-[[7-[1-[(3R)-pyrrolidin-3-yl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 170428960) has the molecular formula C26H25F3N4O2S and a molecular weight of 514.57 g/mol. Its IUPAC name is 1-[[7-[1-[(3R)-pyrrolidin-3-yl]-6-(trifluoromethyl)-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-[1-[(3R)-pyrrolidin-3-yl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 170428960
• Molecular Formula: C26H25F3N4O2S
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.17
• IUPAC Name: 1-[[7-[1-[(3R)-pyrrolidin-3-yl]-6-(trifluoromethyl)-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(C(F)(F)F)cc4c3N([C@@H]3CCNC3)CCC4)c2s1
• InChI: InChI=1S/C26H25F3N4O2S/c27-26(28,29)16-10-15-2-1-9-32(17-5-7-30-13-17)24(15)20(11-16)19-6-8-31-21-12-18(36-25(19)21)14-33-22(34)3-4-23(33)35/h6,8,10-12,17,30H,1-5,7,9,13-14H2/t17-/m1/s1
• InChIKey: RKTBPZKHQRTLPL-QGZVFWFLSA-N
• XLogP: 4.75
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	4.75
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-[1-[(3R)-pyrrolidin-3-yl]-6-(trifluoromethyl)-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-[1-[(3R)-pyrrolidin-3-yl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 170428960) is 1-[[7-[1-[(3R)-pyrrolidin-3-yl]-6-(trifluoromethyl)-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-[1-[(3R)-pyrrolidin-3-yl]-6-(trifluoromethyl)-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-[1-[(3R)-pyrrolidin-3-yl]-6-(trifluoromethyl)-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(C(F)(F)F)cc4c3N([C@@H]3CCNC3)CCC4)c2s1.

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

The InChIKey is RKTBPZKHQRTLPL-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H25F3N4O2S/c27-26(28,29)16-10-15-2-1-9-32(17-5-7-30-13-17)24(15)20(11-16)19-6-8-31-21-12-18(36-25(19)21)14-33-22(34)3-4-23(33)35/h6,8,10-12,17,30H,1-5,7,9,13-14H2/t17-/m1/s1.

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

1-[[7-[1-[(3R)-pyrrolidin-3-yl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 514.57 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-[1-[(3R)-pyrrolidin-3-yl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 170428960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).