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

C43H46F5N3O8S — CID 44535965

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

2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 44535965) has the molecular formula C43H46F5N3O8S and a molecular weight of 859.91 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-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-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-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
• PubChem CID: 44535965
• Molecular Formula: C43H46F5N3O8S
• Molecular Weight: 859.91 g/mol
• Exact Mass: 859.29
• IUPAC Name: 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
• SMILES: CC(C)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3c2CCC3)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
• InChI: InChI=1S/C39H40F5N3O2S.C4H6O6/c1-25(2)45-19-17-31(18-20-45)46(22-26-9-11-27(12-10-26)28-13-15-30(16-14-28)39(42,43)44)36(49)23-47-34-8-4-6-32(34)35(48)21-37(47)50-24-29-5-3-7-33(40)38(29)41;5-1(3(7)8)2(6)4(9)10/h3,5,7,9-16,21,25,31H,4,6,8,17-20,22-24H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
• InChIKey: KBQMNEXSWDZIRJ-LREBCSMRSA-N
• XLogP: 6.37
• TPSA: 160.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.91
LogP ≤ 5	6.37
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-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-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-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 44535965) is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-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-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-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-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid is CC(C)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3c2CCC3)CC1.O=C(O)[C@H](O)[C@@H](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-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?

The InChIKey is KBQMNEXSWDZIRJ-LREBCSMRSA-N. The full InChI is InChI=1S/C39H40F5N3O2S.C4H6O6/c1-25(2)45-19-17-31(18-20-45)46(22-26-9-11-27(12-10-26)28-13-15-30(16-14-28)39(42,43)44)36(49)23-47-34-8-4-6-32(34)35(48)21-37(47)50-24-29-5-3-7-33(40)38(29)41;5-1(3(7)8)2(6)4(9)10/h3,5,7,9-16,21,25,31H,4,6,8,17-20,22-24H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.

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-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?

2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 859.91 g/mol, XLogP of 6.37, 13 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-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 44535965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).