C82H91Cl3F3IN12O6Si2 — CID 159591264
tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;tert-butyl-(3-iodopyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;N-[(4-chlorophenyl)methyl]-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine (PubChem CID 159591264) has the molecular formula C82H91Cl3F3IN12O6Si2 and a molecular weight of 1687.14 g/mol. Its IUPAC name is tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;tert-butyl-(3-iodopyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;N-[(4-chlorophenyl)methyl]-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine.
| Compound Name | tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;tert-butyl-(3-iodopyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;N-[(4-chlorophenyl)methyl]-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine |
|---|---|
| PubChem CID | 159591264 |
| Molecular Formula | C82H91Cl3F3IN12O6Si2 |
| Molecular Weight | 1687.14 g/mol |
| Exact Mass | 1684.48 |
| IUPAC Name | tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;tert-butyl-(3-iodopyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;N-[(4-chlorophenyl)methyl]-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine |
| SMILES | CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(O)c2cn([Si](C)(C)C(C)(C)C)c3ncccc23)c(F)n1.CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(C=O)c(F)n1.CC(C)(C)[Si](C)(C)n1cc(I)c2cccnc21.Fc1nc(NCc2ccc(Cl)cc2)ccc1Cc1c[nH]c2ncccc12 |
| InChI | InChI=1S/C31H38ClFN4O3Si.C20H16ClFN4.C18H18ClFN2O3.C13H19IN2Si/c1-30(2,3)40-29(39)36(18-20-11-13-21(32)14-12-20)25-16-15-23(27(33)35-25)26(38)24-19-37(41(7,8)31(4,5)6)28-22(24)10-9-17-34-28;21-16-6-3-13(4-7-16)11-24-18-8-5-14(19(22)26-18)10-15-12-25-20-17(15)2-1-9-23-20;1-18(2,3)25-17(24)22(10-12-4-7-14(19)8-5-12)15-9-6-13(11-23)16(20)21-15;1-13(2,3)17(4,5)16-9-11(14)10-7-6-8-15-12(10)16/h9-17,19,26,38H,18H2,1-8H3;1-9,12H,10-11H2,(H,23,25)(H,24,26);4-9,11H,10H2,1-3H3;6-9H,1-5H3 |
| InChIKey | MKGQJDBXRVIJLC-UHFFFAOYSA-N |
| XLogP | 22.18 |
| TPSA | 211.40 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 109 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1687.14 |
| LogP ≤ 5 | 22.18 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 15 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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