(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-5-carbonitrile;(6S)-3-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one;(6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one

C92H88F3N15O9 — CID 161168606

About (3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-5-carbonitrile;(6S)-3-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one;(6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one

(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-5-carbonitrile;(6S)-3-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one;(6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one (PubChem CID 161168606) has the molecular formula C92H88F3N15O9 and a molecular weight of 1604.81 g/mol. Its IUPAC name is (3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-5-carbonitrile;(6S)-3-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one;(6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one.

Molecular Properties

• Compound Name: (3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-5-carbonitrile;(6S)-3-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one;(6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one
• PubChem CID: 161168606
• Molecular Formula: C92H88F3N15O9
• Molecular Weight: 1604.81 g/mol
• Exact Mass: 1603.68
• IUPAC Name: (3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-5-carbonitrile;(6S)-3-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one;(6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one
• SMILES: CCN1C(=O)[C@@H](CC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncc(C#N)cc32)C[C@@H](c2ccccc2)[C@H]1C.CCN1C(=O)[C@@H](CC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncncc32)C[C@@H](c2ccccc2)[C@H]1C.C[C@@H]1[C@H](c2ccccc2)C[C@H](CC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncncc32)C(=O)N1CC1(C(F)(F)F)CC1
• InChI: InChI=1S/C32H30F3N5O3.C31H29N5O3.C29H29N5O3/c1-18-23(19-5-3-2-4-6-19)10-20(28(42)40(18)16-30(7-8-30)32(33,34)35)11-26(41)22-9-21-12-31(13-25(21)37-14-22)24-15-36-17-38-27(24)39-29(31)43;1-3-36-18(2)24(20-7-5-4-6-8-20)11-21(29(36)38)12-27(37)23-10-22-13-31(14-26(22)33-17-23)25-9-19(15-32)16-34-28(25)35-30(31)39;1-3-34-17(2)22(18-7-5-4-6-8-18)10-19(27(34)36)11-25(35)21-9-20-12-29(13-24(20)31-14-21)23-15-30-16-32-26(23)33-28(29)37/h2-6,9,14-15,17-18,20,23H,7-8,10-13,16H2,1H3,(H,36,38,39,43);4-10,16-18,21,24H,3,11-14H2,1-2H3,(H,34,35,39);4-9,14-17,19,22H,3,10-13H2,1-2H3,(H,30,32,33,37)/t18-,20-,23-,31+;18-,21-,24-,31+;17-,19-,22-,29+/m111/s1
• InChIKey: UQWPOBPLAAMLPA-MLDLQZHLSA-N
• XLogP: 12.22
• TPSA: 326.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1604.81
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-5-carbonitrile;(6S)-3-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one;(6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one?

The IUPAC name of (3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-5-carbonitrile;(6S)-3-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one;(6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one (CID 161168606) is (3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-5-carbonitrile;(6S)-3-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one;(6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one.

What is the SMILES notation for (3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-5-carbonitrile;(6S)-3-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one;(6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one?

The canonical SMILES for (3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-5-carbonitrile;(6S)-3-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one;(6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one is CCN1C(=O)[C@@H](CC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncc(C#N)cc32)C[C@@H](c2ccccc2)[C@H]1C.CCN1C(=O)[C@@H](CC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncncc32)C[C@@H](c2ccccc2)[C@H]1C.C[C@@H]1[C@H](c2ccccc2)C[C@H](CC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncncc32)C(=O)N1CC1(C(F)(F)F)CC1.

What is the InChIKey of (3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-5-carbonitrile;(6S)-3-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one;(6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one?

The InChIKey is UQWPOBPLAAMLPA-MLDLQZHLSA-N. The full InChI is InChI=1S/C32H30F3N5O3.C31H29N5O3.C29H29N5O3/c1-18-23(19-5-3-2-4-6-19)10-20(28(42)40(18)16-30(7-8-30)32(33,34)35)11-26(41)22-9-21-12-31(13-25(21)37-14-22)24-15-36-17-38-27(24)39-29(31)43;1-3-36-18(2)24(20-7-5-4-6-8-20)11-21(29(36)38)12-27(37)23-10-22-13-31(14-26(22)33-17-23)25-9-19(15-32)16-34-28(25)35-30(31)39;1-3-34-17(2)22(18-7-5-4-6-8-18)10-19(27(34)36)11-25(35)21-9-20-12-29(13-24(20)31-14-21)23-15-30-16-32-26(23)33-28(29)37/h2-6,9,14-15,17-18,20,23H,7-8,10-13,16H2,1H3,(H,36,38,39,43);4-10,16-18,21,24H,3,11-14H2,1-2H3,(H,34,35,39);4-9,14-17,19,22H,3,10-13H2,1-2H3,(H,30,32,33,37)/t18-,20-,23-,31+;18-,21-,24-,31+;17-,19-,22-,29+/m111/s1.

What are the key properties of (3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-5-carbonitrile;(6S)-3-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one;(6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one?

(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-5-carbonitrile;(6S)-3-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one;(6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one has a molecular weight of 1604.81 g/mol, XLogP of 12.22, 16 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-5-carbonitrile;(6S)-3-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one;(6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one is sourced from PubChem (CID 161168606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).