Tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
C34H33F2N5O5 — CID 122520363
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc5c(n4)N(C(=O)OC(C)(C)C)CC5)c3C2=O)c(OC)c1
InChIInChI=1S/C34H33F2N5O5/c1-34(2,3)46-33(43)41-14-13-19-10-12-28(39-31(19)41)38-25-16-24(29-22(35)7-6-8-23(29)36)37-26-18-40(32(42)30(25)26)17-20-9-11-21(44-4)15-27(20)45-5/h6-12,15-16H,13-14,17-18H2,1-5H3,(H,37,38,39)
InChIKeyCHTZLYDTXGGQMB-UHFFFAOYSA-N
MW629.66 g/mol
LogP6.64
Rot. Bonds7
About Tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
Tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 122520363) has the molecular formula C34H33F2N5O5 and a molecular weight of 629.66 g/mol. Its IUPAC name is tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate.
Molecular Properties
| Compound Name | Tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate |
|---|---|
| PubChem CID | 122520363 |
| Molecular Formula | C34H33F2N5O5 |
| Molecular Weight | 629.66 g/mol |
| Exact Mass | 629.24 |
| IUPAC Name | tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate |
| SMILES | COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc5c(n4)N(C(=O)OC(C)(C)C)CC5)c3C2=O)c(OC)c1 |
| InChI | InChI=1S/C34H33F2N5O5/c1-34(2,3)46-33(43)41-14-13-19-10-12-28(39-31(19)41)38-25-16-24(29-22(35)7-6-8-23(29)36)37-26-18-40(32(42)30(25)26)17-20-9-11-21(44-4)15-27(20)45-5/h6-12,15-16H,13-14,17-18H2,1-5H3,(H,37,38,39) |
| InChIKey | CHTZLYDTXGGQMB-UHFFFAOYSA-N |
| XLogP | 6.64 |
| TPSA | 106.12 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 46 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 629.66 |
| LogP ≤ 5 | 6.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of Tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of Tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate (CID 122520363) is tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for Tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for Tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc5c(n4)N(C(=O)OC(C)(C)C)CC5)c3C2=O)c(OC)c1.
What is the InChIKey of Tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is CHTZLYDTXGGQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F2N5O5/c1-34(2,3)46-33(43)41-14-13-19-10-12-28(39-31(19)41)38-25-16-24(29-22(35)7-6-8-23(29)36)37-26-18-40(32(42)30(25)26)17-20-9-11-21(44-4)15-27(20)45-5/h6-12,15-16H,13-14,17-18H2,1-5H3,(H,37,38,39).
What are the key properties of Tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate?
Tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 629.66 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 122520363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 122520363 — identifiers, structure, computed properties (public domain)
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