6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
C40H47FN8O3 — CID 146639943
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C4(C)COC4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C40H47FN8O3/c1-25(2)48-24-43-33-20-32(45-36(35(33)48)44-31-9-12-42-21-30(31)41)26-7-8-29-34(17-26)49(28-18-27(19-28)46-13-5-4-6-14-46)38(51)40(29)10-15-47(16-11-40)37(50)39(3)22-52-23-39/h7-9,12,17,20-21,24-25,27-28H,4-6,10-11,13-16,18-19,22-23H2,1-3H3,(H,42,44,45)
InChIKeyBILXFOBCTAGZGS-UHFFFAOYSA-N
MW706.87 g/mol
LogP6.22
Rot. Bonds7
About 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146639943) has the molecular formula C40H47FN8O3 and a molecular weight of 706.87 g/mol. Its IUPAC name is 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one.
Molecular Properties
| Compound Name | 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one |
|---|---|
| PubChem CID | 146639943 |
| Molecular Formula | C40H47FN8O3 |
| Molecular Weight | 706.87 g/mol |
| Exact Mass | 706.38 |
| IUPAC Name | 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one |
| SMILES | CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C4(C)COC4)CC3)nc(Nc3ccncc3F)c21 |
| InChI | InChI=1S/C40H47FN8O3/c1-25(2)48-24-43-33-20-32(45-36(35(33)48)44-31-9-12-42-21-30(31)41)26-7-8-29-34(17-26)49(28-18-27(19-28)46-13-5-4-6-14-46)38(51)40(29)10-15-47(16-11-40)37(50)39(3)22-52-23-39/h7-9,12,17,20-21,24-25,27-28H,4-6,10-11,13-16,18-19,22-23H2,1-3H3,(H,42,44,45) |
| InChIKey | BILXFOBCTAGZGS-UHFFFAOYSA-N |
| XLogP | 6.22 |
| TPSA | 108.72 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 52 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 706.87 |
| LogP ≤ 5 | 6.22 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (CID 146639943) is 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C4(C)COC4)CC3)nc(Nc3ccncc3F)c21.
What is the InChIKey of 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is BILXFOBCTAGZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47FN8O3/c1-25(2)48-24-43-33-20-32(45-36(35(33)48)44-31-9-12-42-21-30(31)41)26-7-8-29-34(17-26)49(28-18-27(19-28)46-13-5-4-6-14-46)38(51)40(29)10-15-47(16-11-40)37(50)39(3)22-52-23-39/h7-9,12,17,20-21,24-25,27-28H,4-6,10-11,13-16,18-19,22-23H2,1-3H3,(H,42,44,45).
What are the key properties of 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 706.87 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146639943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 146639943 — identifiers, structure, computed properties (public domain)
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