IH7
~{N}-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-6-bromanyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide
| Created: | 2022-06-30 |
| Last modified: | 2024-09-27 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 66 |
| Chiral Atom Count | 1 |
| Bond Count | 70 |
| Aromatic Bond Count | 22 |
Chemical Component Summary | |
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| Name | ~{N}-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-6-bromanyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide |
| Systematic Name (OpenEye OEToolkits) | ~{N}-[4-[1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-6-bromanyl-5-methanoyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide |
| Formula | C28 H24 Br Cl2 N7 O4 |
| Molecular Weight | 673.345 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | C[CH](Oc1cc(NC(=O)c2cn(CCN3CCOCC3)c4cc(Br)c(C=O)nc24)ncc1C#N)c5c(Cl)cncc5Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1c(cncc1Cl)Cl)Oc2cc(ncc2C#N)NC(=O)c3cn(c4c3nc(c(c4)Br)C=O)CCN5CCOCC5 |
| Canonical SMILES | CACTVS | 3.385 | C[C@@H](Oc1cc(NC(=O)c2cn(CCN3CCOCC3)c4cc(Br)c(C=O)nc24)ncc1C#N)c5c(Cl)cncc5Cl |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1c(cncc1Cl)Cl)Oc2cc(ncc2C#N)NC(=O)c3cn(c4c3nc(c(c4)Br)C=O)CCN5CCOCC5 |
| InChI | InChI | 1.06 | InChI=1S/C28H24BrCl2N7O4/c1-16(26-20(30)12-33-13-21(26)31)42-24-9-25(34-11-17(24)10-32)36-28(40)18-14-38(3-2-37-4-6-41-7-5-37)23-8-19(29)22(15-39)35-27(18)23/h8-9,11-16H,2-7H2,1H3,(H,34,36,40)/t16-/m1/s1 |
| InChIKey | InChI | 1.06 | CGZXQBNAWSMHFF-MRXNPFEDSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 165430632 |
