(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-5-(2-fluoro-3-methylphenyl)-6-methyl-2-oxopiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-5-(2-methylphenyl)-2-oxopiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one

C122H120F4N16O12 — CID 158267139

About (3S)-3'-[2-[(3R,5S,6R)-1-ethyl-5-(2-fluoro-3-methylphenyl)-6-methyl-2-oxopiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-5-(2-methylphenyl)-2-oxopiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one

(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-5-(2-fluoro-3-methylphenyl)-6-methyl-2-oxopiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-5-(2-methylphenyl)-2-oxopiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one (PubChem CID 158267139) has the molecular formula C122H120F4N16O12 and a molecular weight of 2078.39 g/mol. Its IUPAC name is (3S)-3'-[2-[(3R,5S,6R)-1-ethyl-5-(2-fluoro-3-methylphenyl)-6-methyl-2-oxopiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-5-(2-methylphenyl)-2-oxopiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one.

Molecular Properties

• Compound Name: (3S)-3'-[2-[(3R,5S,6R)-1-ethyl-5-(2-fluoro-3-methylphenyl)-6-methyl-2-oxopiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-5-(2-methylphenyl)-2-oxopiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
• PubChem CID: 158267139
• Molecular Formula: C122H120F4N16O12
• Molecular Weight: 2078.39 g/mol
• Exact Mass: 2076.92
• IUPAC Name: (3S)-3'-[2-[(3R,5S,6R)-1-ethyl-5-(2-fluoro-3-methylphenyl)-6-methyl-2-oxopiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-5-(2-methylphenyl)-2-oxopiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
• SMILES: CCN1C(=O)[C@@H](CC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C[C@@H](c2c(F)ccc(F)c2F)[C@H]1C.CCN1C(=O)[C@@H](CC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C[C@@H](c2cccc(C)c2F)[C@H]1C.CCN1C(=O)[C@@H](CC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C[C@@H](c2ccccc2)[C@H]1C.CCN1C(=O)[C@@H](CC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C[C@@H](c2ccccc2C)[C@H]1C
• InChI: InChI=1S/C31H31FN4O3.C31H32N4O3.C30H27F3N4O3.C30H30N4O3/c1-4-36-18(3)23(22-8-5-7-17(2)27(22)32)12-19(29(36)38)13-26(37)21-11-20-14-31(15-25(20)34-16-21)24-9-6-10-33-28(24)35-30(31)39;1-4-35-19(3)24(23-9-6-5-8-18(23)2)13-20(29(35)37)14-27(36)22-12-21-15-31(16-26(21)33-17-22)25-10-7-11-32-28(25)34-30(31)38;1-3-37-15(2)19(25-21(31)6-7-22(32)26(25)33)10-16(28(37)39)11-24(38)18-9-17-12-30(13-23(17)35-14-18)20-5-4-8-34-27(20)36-29(30)40;1-3-34-18(2)23(19-8-5-4-6-9-19)13-20(28(34)36)14-26(35)22-12-21-15-30(16-25(21)32-17-22)24-10-7-11-31-27(24)33-29(30)37/h5-11,16,18-19,23H,4,12-15H2,1-3H3,(H,33,35,39);5-12,17,19-20,24H,4,13-16H2,1-3H3,(H,32,34,38);4-9,14-16,19H,3,10-13H2,1-2H3,(H,34,36,40);4-12,17-18,20,23H,3,13-16H2,1-2H3,(H,31,33,37)/t18-,19-,23-,31+;19-,20-,24-,31+;15-,16-,19-,30+;18-,20-,23-,30+/m1111/s1
• InChIKey: GIOXXDSXNFTOOB-RWGZQDDVSA-N
• XLogP: 17.49
• TPSA: 369.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2078.39
LogP ≤ 5	17.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3'-[2-[(3R,5S,6R)-1-ethyl-5-(2-fluoro-3-methylphenyl)-6-methyl-2-oxopiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-5-(2-methylphenyl)-2-oxopiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?

The IUPAC name of (3S)-3'-[2-[(3R,5S,6R)-1-ethyl-5-(2-fluoro-3-methylphenyl)-6-methyl-2-oxopiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-5-(2-methylphenyl)-2-oxopiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one (CID 158267139) is (3S)-3'-[2-[(3R,5S,6R)-1-ethyl-5-(2-fluoro-3-methylphenyl)-6-methyl-2-oxopiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-5-(2-methylphenyl)-2-oxopiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one.

What is the SMILES notation for (3S)-3'-[2-[(3R,5S,6R)-1-ethyl-5-(2-fluoro-3-methylphenyl)-6-methyl-2-oxopiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-5-(2-methylphenyl)-2-oxopiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?

The canonical SMILES for (3S)-3'-[2-[(3R,5S,6R)-1-ethyl-5-(2-fluoro-3-methylphenyl)-6-methyl-2-oxopiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-5-(2-methylphenyl)-2-oxopiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one is CCN1C(=O)[C@@H](CC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C[C@@H](c2c(F)ccc(F)c2F)[C@H]1C.CCN1C(=O)[C@@H](CC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C[C@@H](c2cccc(C)c2F)[C@H]1C.CCN1C(=O)[C@@H](CC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C[C@@H](c2ccccc2)[C@H]1C.CCN1C(=O)[C@@H](CC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C[C@@H](c2ccccc2C)[C@H]1C.

What is the InChIKey of (3S)-3'-[2-[(3R,5S,6R)-1-ethyl-5-(2-fluoro-3-methylphenyl)-6-methyl-2-oxopiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-5-(2-methylphenyl)-2-oxopiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?

The InChIKey is GIOXXDSXNFTOOB-RWGZQDDVSA-N. The full InChI is InChI=1S/C31H31FN4O3.C31H32N4O3.C30H27F3N4O3.C30H30N4O3/c1-4-36-18(3)23(22-8-5-7-17(2)27(22)32)12-19(29(36)38)13-26(37)21-11-20-14-31(15-25(20)34-16-21)24-9-6-10-33-28(24)35-30(31)39;1-4-35-19(3)24(23-9-6-5-8-18(23)2)13-20(29(35)37)14-27(36)22-12-21-15-31(16-26(21)33-17-22)25-10-7-11-32-28(25)34-30(31)38;1-3-37-15(2)19(25-21(31)6-7-22(32)26(25)33)10-16(28(37)39)11-24(38)18-9-17-12-30(13-23(17)35-14-18)20-5-4-8-34-27(20)36-29(30)40;1-3-34-18(2)23(19-8-5-4-6-9-19)13-20(28(34)36)14-26(35)22-12-21-15-30(16-25(21)32-17-22)24-10-7-11-31-27(24)33-29(30)37/h5-11,16,18-19,23H,4,12-15H2,1-3H3,(H,33,35,39);5-12,17,19-20,24H,4,13-16H2,1-3H3,(H,32,34,38);4-9,14-16,19H,3,10-13H2,1-2H3,(H,34,36,40);4-12,17-18,20,23H,3,13-16H2,1-2H3,(H,31,33,37)/t18-,19-,23-,31+;19-,20-,24-,31+;15-,16-,19-,30+;18-,20-,23-,30+/m1111/s1.

What are the key properties of (3S)-3'-[2-[(3R,5S,6R)-1-ethyl-5-(2-fluoro-3-methylphenyl)-6-methyl-2-oxopiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-5-(2-methylphenyl)-2-oxopiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?

(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-5-(2-fluoro-3-methylphenyl)-6-methyl-2-oxopiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-5-(2-methylphenyl)-2-oxopiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one has a molecular weight of 2078.39 g/mol, XLogP of 17.49, 20 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3'-[2-[(3R,5S,6R)-1-ethyl-5-(2-fluoro-3-methylphenyl)-6-methyl-2-oxopiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-5-(2-methylphenyl)-2-oxopiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one is sourced from PubChem (CID 158267139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).