1'-acetyl-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]spiro[indole-3,4'-piperidine]-2-one;1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)spiro[indole-3,4'-piperidine]-2-one;6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
C121H147F3N24O8 — CID 158630139
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1'-acetyl-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]spiro[indole-3,4'-piperidine]-2-one;1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)spiro[indole-3,4'-piperidine]-2-one;6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CC4CC4(C)C3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccncc4F)n3)ccc12.Cc1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCC(C)(C)C5)C3)C(=O)C43CCN(C(=O)C(C)(C)CO)CC3)cc3ncn(C(C)C)c23)c(F)cn1.Cc1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C(C)(C)CO)CC3)cc3ncn(C(C)C)c23)c(F)cn1
InChIInChI=1S/C42H53FN8O3.C41H51FN8O3.C38H43FN8O2/c1-25(2)50-24-45-34-20-32(46-37(36(34)50)47-33-16-26(3)44-21-31(33)43)27-8-9-30-35(17-27)51(29-18-28(19-29)49-13-10-40(4,5)22-49)39(54)42(30)11-14-48(15-12-42)38(53)41(6,7)23-52;1-25(2)49-24-44-34-21-32(45-37(36(34)49)46-33-17-26(3)43-22-31(33)42)27-9-10-30-35(18-27)50(29-19-28(20-29)47-13-7-6-8-14-47)39(53)41(30)11-15-48(16-12-41)38(52)40(4,5)23-51;1-22(2)46-21-41-32-16-31(43-35(34(32)46)42-30-7-10-40-18-29(30)39)24-5-6-28-33(13-24)47(36(49)38(28)8-11-44(12-9-38)23(3)48)27-14-26(15-27)45-19-25-17-37(25,4)20-45/h8-9,16-17,20-21,24-25,28-29,52H,10-15,18-19,22-23H2,1-7H3,(H,44,46,47);9-10,17-18,21-22,24-25,28-29,51H,6-8,11-16,19-20,23H2,1-5H3,(H,43,45,46);5-7,10,13,16,18,21-22,25-27H,8-9,11-12,14-15,17,19-20H2,1-4H3,(H,40,42,43)
InChIKeyHZBYRVJVIJXIPG-UHFFFAOYSA-N
MW2122.66 g/mol
LogP19.32
Rot. Bonds22
About 1'-acetyl-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]spiro[indole-3,4'-piperidine]-2-one;1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)spiro[indole-3,4'-piperidine]-2-one;6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
1'-acetyl-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]spiro[indole-3,4'-piperidine]-2-one;1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)spiro[indole-3,4'-piperidine]-2-one;6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 158630139) has the molecular formula C121H147F3N24O8 and a molecular weight of 2122.66 g/mol. Its IUPAC name is 1'-acetyl-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]spiro[indole-3,4'-piperidine]-2-one;1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)spiro[indole-3,4'-piperidine]-2-one;6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one.
Molecular Properties
| Compound Name | 1'-acetyl-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]spiro[indole-3,4'-piperidine]-2-one;1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)spiro[indole-3,4'-piperidine]-2-one;6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one |
|---|---|
| PubChem CID | 158630139 |
| Molecular Formula | C121H147F3N24O8 |
| Molecular Weight | 2122.66 g/mol |
| Exact Mass | 2121.18 |
| IUPAC Name | 1'-acetyl-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]spiro[indole-3,4'-piperidine]-2-one;1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)spiro[indole-3,4'-piperidine]-2-one;6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one |
| SMILES | CC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CC4CC4(C)C3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccncc4F)n3)ccc12.Cc1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCC(C)(C)C5)C3)C(=O)C43CCN(C(=O)C(C)(C)CO)CC3)cc3ncn(C(C)C)c23)c(F)cn1.Cc1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C(C)(C)CO)CC3)cc3ncn(C(C)C)c23)c(F)cn1 |
| InChI | InChI=1S/C42H53FN8O3.C41H51FN8O3.C38H43FN8O2/c1-25(2)50-24-45-34-20-32(46-37(36(34)50)47-33-16-26(3)44-21-31(33)43)27-8-9-30-35(17-27)51(29-18-28(19-29)49-13-10-40(4,5)22-49)39(54)42(30)11-14-48(15-12-42)38(53)41(6,7)23-52;1-25(2)49-24-44-34-21-32(45-37(36(34)49)46-33-17-26(3)43-22-31(33)42)27-9-10-30-35(18-27)50(29-19-28(20-29)47-13-7-6-8-14-47)39(53)41(30)11-15-48(16-12-41)38(52)40(4,5)23-51;1-22(2)46-21-41-32-16-31(43-35(34(32)46)42-30-7-10-40-18-29(30)39)24-5-6-28-33(13-24)47(36(49)38(28)8-11-44(12-9-38)23(3)48)27-14-26(15-27)45-19-25-17-37(25,4)20-45/h8-9,16-17,20-21,24-25,28-29,52H,10-15,18-19,22-23H2,1-7H3,(H,44,46,47);9-10,17-18,21-22,24-25,28-29,51H,6-8,11-16,19-20,23H2,1-5H3,(H,43,45,46);5-7,10,13,16,18,21-22,25-27H,8-9,11-12,14-15,17,19-20H2,1-4H3,(H,40,42,43) |
| InChIKey | HZBYRVJVIJXIPG-UHFFFAOYSA-N |
| XLogP | 19.32 |
| TPSA | 338.93 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 156 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2122.66 |
| LogP ≤ 5 | 19.32 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 26 |
Frequently Asked Questions
What is the IUPAC name of 1'-acetyl-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]spiro[indole-3,4'-piperidine]-2-one;1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)spiro[indole-3,4'-piperidine]-2-one;6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1'-acetyl-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]spiro[indole-3,4'-piperidine]-2-one;1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)spiro[indole-3,4'-piperidine]-2-one;6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (CID 158630139) is 1'-acetyl-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]spiro[indole-3,4'-piperidine]-2-one;1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)spiro[indole-3,4'-piperidine]-2-one;6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1'-acetyl-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]spiro[indole-3,4'-piperidine]-2-one;1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)spiro[indole-3,4'-piperidine]-2-one;6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1'-acetyl-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]spiro[indole-3,4'-piperidine]-2-one;1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)spiro[indole-3,4'-piperidine]-2-one;6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one is CC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CC4CC4(C)C3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccncc4F)n3)ccc12.Cc1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCC(C)(C)C5)C3)C(=O)C43CCN(C(=O)C(C)(C)CO)CC3)cc3ncn(C(C)C)c23)c(F)cn1.Cc1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C(C)(C)CO)CC3)cc3ncn(C(C)C)c23)c(F)cn1.
What is the InChIKey of 1'-acetyl-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]spiro[indole-3,4'-piperidine]-2-one;1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)spiro[indole-3,4'-piperidine]-2-one;6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is HZBYRVJVIJXIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53FN8O3.C41H51FN8O3.C38H43FN8O2/c1-25(2)50-24-45-34-20-32(46-37(36(34)50)47-33-16-26(3)44-21-31(33)43)27-8-9-30-35(17-27)51(29-18-28(19-29)49-13-10-40(4,5)22-49)39(54)42(30)11-14-48(15-12-42)38(53)41(6,7)23-52;1-25(2)49-24-44-34-21-32(45-37(36(34)49)46-33-17-26(3)43-22-31(33)42)27-9-10-30-35(18-27)50(29-19-28(20-29)47-13-7-6-8-14-47)39(53)41(30)11-15-48(16-12-41)38(52)40(4,5)23-51;1-22(2)46-21-41-32-16-31(43-35(34(32)46)42-30-7-10-40-18-29(30)39)24-5-6-28-33(13-24)47(36(49)38(28)8-11-44(12-9-38)23(3)48)27-14-26(15-27)45-19-25-17-37(25,4)20-45/h8-9,16-17,20-21,24-25,28-29,52H,10-15,18-19,22-23H2,1-7H3,(H,44,46,47);9-10,17-18,21-22,24-25,28-29,51H,6-8,11-16,19-20,23H2,1-5H3,(H,43,45,46);5-7,10,13,16,18,21-22,25-27H,8-9,11-12,14-15,17,19-20H2,1-4H3,(H,40,42,43).
What are the key properties of 1'-acetyl-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]spiro[indole-3,4'-piperidine]-2-one;1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)spiro[indole-3,4'-piperidine]-2-one;6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
1'-acetyl-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]spiro[indole-3,4'-piperidine]-2-one;1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)spiro[indole-3,4'-piperidine]-2-one;6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 2122.66 g/mol, XLogP of 19.32, 22 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]spiro[indole-3,4'-piperidine]-2-one;1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)spiro[indole-3,4'-piperidine]-2-one;6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 158630139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158630139 — identifiers, structure, computed properties (public domain)
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