1-[[7-[5-chloro-2-[[2-(difluoromethyl)piperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

C25H25ClF2N4O2S — CID 146445134

About 1-[[7-[5-chloro-2-[[2-(difluoromethyl)piperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

1-[[7-[5-chloro-2-[[2-(difluoromethyl)piperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 146445134) has the molecular formula C25H25ClF2N4O2S and a molecular weight of 519.02 g/mol. Its IUPAC name is 1-[[7-[5-chloro-2-[[2-(difluoromethyl)piperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[[7-[5-chloro-2-[[2-(difluoromethyl)piperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 146445134
• Molecular Formula: C25H25ClF2N4O2S
• Molecular Weight: 519.02 g/mol
• Exact Mass: 518.14
• IUPAC Name: 1-[[7-[5-chloro-2-[[2-(difluoromethyl)piperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• SMILES: Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1CN1CCNCC1C(F)F
• InChI: InChI=1S/C25H25ClF2N4O2S/c1-14-8-15(26)9-18(19(14)13-31-7-6-29-11-21(31)25(27)28)17-4-5-30-20-10-16(35-24(17)20)12-32-22(33)2-3-23(32)34/h4-5,8-10,21,25,29H,2-3,6-7,11-13H2,1H3
• InChIKey: VKHYFYHVSLOOOM-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.02
LogP ≤ 5	4.61
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-[5-chloro-2-[[2-(difluoromethyl)piperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[[7-[5-chloro-2-[[2-(difluoromethyl)piperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 146445134) is 1-[[7-[5-chloro-2-[[2-(difluoromethyl)piperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[[7-[5-chloro-2-[[2-(difluoromethyl)piperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[[7-[5-chloro-2-[[2-(difluoromethyl)piperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1CN1CCNCC1C(F)F.

What is the InChIKey of 1-[[7-[5-chloro-2-[[2-(difluoromethyl)piperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The InChIKey is VKHYFYHVSLOOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N4O2S/c1-14-8-15(26)9-18(19(14)13-31-7-6-29-11-21(31)25(27)28)17-4-5-30-20-10-16(35-24(17)20)12-32-22(33)2-3-23(32)34/h4-5,8-10,21,25,29H,2-3,6-7,11-13H2,1H3.

What are the key properties of 1-[[7-[5-chloro-2-[[2-(difluoromethyl)piperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

1-[[7-[5-chloro-2-[[2-(difluoromethyl)piperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 519.02 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-[5-chloro-2-[[2-(difluoromethyl)piperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 146445134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).