1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one
C38H45FN8O2 — CID 146640210
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one
SMILESCC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCC(C)(C)C3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccncc4F)n3)ccc12
InChIInChI=1S/C38H45FN8O2/c1-23(2)46-22-41-32-19-31(43-35(34(32)46)42-30-8-12-40-20-29(30)39)25-6-7-28-33(16-25)47(27-17-26(18-27)45-13-9-37(4,5)21-45)36(49)38(28)10-14-44(15-11-38)24(3)48/h6-8,12,16,19-20,22-23,26-27H,9-11,13-15,17-18,21H2,1-5H3,(H,40,42,43)
InChIKeyVHUFEUDHTJISNC-UHFFFAOYSA-N
MW664.83 g/mol
LogP6.45
Rot. Bonds6
About 1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one
1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146640210) has the molecular formula C38H45FN8O2 and a molecular weight of 664.83 g/mol. Its IUPAC name is 1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one.
Molecular Properties
| Compound Name | 1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one |
|---|---|
| PubChem CID | 146640210 |
| Molecular Formula | C38H45FN8O2 |
| Molecular Weight | 664.83 g/mol |
| Exact Mass | 664.36 |
| IUPAC Name | 1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one |
| SMILES | CC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCC(C)(C)C3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccncc4F)n3)ccc12 |
| InChI | InChI=1S/C38H45FN8O2/c1-23(2)46-22-41-32-19-31(43-35(34(32)46)42-30-8-12-40-20-29(30)39)25-6-7-28-33(16-25)47(27-17-26(18-27)45-13-9-37(4,5)21-45)36(49)38(28)10-14-44(15-11-38)24(3)48/h6-8,12,16,19-20,22-23,26-27H,9-11,13-15,17-18,21H2,1-5H3,(H,40,42,43) |
| InChIKey | VHUFEUDHTJISNC-UHFFFAOYSA-N |
| XLogP | 6.45 |
| TPSA | 99.49 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 49 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 664.83 |
| LogP ≤ 5 | 6.45 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of 1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one (CID 146640210) is 1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one is CC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCC(C)(C)C3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccncc4F)n3)ccc12.
What is the InChIKey of 1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is VHUFEUDHTJISNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45FN8O2/c1-23(2)46-22-41-32-19-31(43-35(34(32)46)42-30-8-12-40-20-29(30)39)25-6-7-28-33(16-25)47(27-17-26(18-27)45-13-9-37(4,5)21-45)36(49)38(28)10-14-44(15-11-38)24(3)48/h6-8,12,16,19-20,22-23,26-27H,9-11,13-15,17-18,21H2,1-5H3,(H,40,42,43).
What are the key properties of 1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one?
1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 664.83 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146640210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 146640210 — identifiers, structure, computed properties (public domain)
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