2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid

C41H42F5N3O8S — CID 23614243

About 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid

2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid (PubChem CID 23614243) has the molecular formula C41H42F5N3O8S and a molecular weight of 831.86 g/mol. Its IUPAC name is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid
• PubChem CID: 23614243
• Molecular Formula: C41H42F5N3O8S
• Molecular Weight: 831.86 g/mol
• Exact Mass: 831.26
• IUPAC Name: 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid
• SMILES: CN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3c2CCC3)CC1.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C37H36F5N3O2S.C4H6O6/c1-43-18-16-29(17-19-43)44(21-24-8-10-25(11-9-24)26-12-14-28(15-13-26)37(40,41)42)34(47)22-45-32-7-3-5-30(32)33(46)20-35(45)48-23-27-4-2-6-31(38)36(27)39;5-1(3(7)8)2(6)4(9)10/h2,4,6,8-15,20,29H,3,5,7,16-19,21-23H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: HKCJQVDLXZBTTK-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 160.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.86
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?

The IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid (CID 23614243) is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid.

What is the SMILES notation for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?

The canonical SMILES for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid is CN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3c2CCC3)CC1.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?

The InChIKey is HKCJQVDLXZBTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F5N3O2S.C4H6O6/c1-43-18-16-29(17-19-43)44(21-24-8-10-25(11-9-24)26-12-14-28(15-13-26)37(40,41)42)34(47)22-45-32-7-3-5-30(32)33(46)20-35(45)48-23-27-4-2-6-31(38)36(27)39;5-1(3(7)8)2(6)4(9)10/h2,4,6,8-15,20,29H,3,5,7,16-19,21-23H2,1H3;1-2,5-6H,(H,7,8)(H,9,10).

What are the key properties of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?

2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid has a molecular weight of 831.86 g/mol, XLogP of 5.59, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 23614243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).