(5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one;(2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide

C50H46F4N8O6 — CID 157306723

About (5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one;(2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide

(5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one;(2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 157306723) has the molecular formula C50H46F4N8O6 and a molecular weight of 930.96 g/mol. Its IUPAC name is (5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one;(2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one;(2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 157306723
• Molecular Formula: C50H46F4N8O6
• Molecular Weight: 930.96 g/mol
• Exact Mass: 930.35
• IUPAC Name: (5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one;(2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide
• SMILES: Cc1noc(C)c1-c1ccc(NC2CCC(=O)NC2)c(NC(=O)[C@@H]2CCC(=O)N2c2ccc(F)c(F)c2)c1.Cc1noc(C)c1-c1ccc2c(c1)N=C([C@@H]1CCC(=O)N1c1ccc(F)c(F)c1)C2
• InChI: InChI=1S/C27H27F2N5O4.C23H19F2N3O2/c1-14-26(15(2)38-33-14)16-3-7-21(31-17-4-9-24(35)30-13-17)22(11-16)32-27(37)23-8-10-25(36)34(23)18-5-6-19(28)20(29)12-18;1-12-23(13(2)30-27-12)15-4-3-14-9-20(26-19(14)10-15)21-7-8-22(29)28(21)16-5-6-17(24)18(25)11-16/h3,5-7,11-12,17,23,31H,4,8-10,13H2,1-2H3,(H,30,35)(H,32,37);3-6,10-11,21H,7-9H2,1-2H3/t17?,23-;21-/m00/s1
• InChIKey: BCOJLIHGIGJZSW-LPHQABPHSA-N
• XLogP: 9.12
• TPSA: 175.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.96
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one;(2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of (5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one;(2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide (CID 157306723) is (5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one;(2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for (5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one;(2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for (5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one;(2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide is Cc1noc(C)c1-c1ccc(NC2CCC(=O)NC2)c(NC(=O)[C@@H]2CCC(=O)N2c2ccc(F)c(F)c2)c1.Cc1noc(C)c1-c1ccc2c(c1)N=C([C@@H]1CCC(=O)N1c1ccc(F)c(F)c1)C2.

What is the InChIKey of (5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one;(2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide?

The InChIKey is BCOJLIHGIGJZSW-LPHQABPHSA-N. The full InChI is InChI=1S/C27H27F2N5O4.C23H19F2N3O2/c1-14-26(15(2)38-33-14)16-3-7-21(31-17-4-9-24(35)30-13-17)22(11-16)32-27(37)23-8-10-25(36)34(23)18-5-6-19(28)20(29)12-18;1-12-23(13(2)30-27-12)15-4-3-14-9-20(26-19(14)10-15)21-7-8-22(29)28(21)16-5-6-17(24)18(25)11-16/h3,5-7,11-12,17,23,31H,4,8-10,13H2,1-2H3,(H,30,35)(H,32,37);3-6,10-11,21H,7-9H2,1-2H3/t17?,23-;21-/m00/s1.

What are the key properties of (5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one;(2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide?

(5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one;(2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 930.96 g/mol, XLogP of 9.12, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one;(2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 157306723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).