3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
C49H51F2N9O6S — CID 176735133
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(c4F)CCN=[S@@]5(C)=O)c2=O)[C@H](C)N(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC3)cc(C)c1F
InChIInChI=1S/C49H51F2N9O6S/c1-26-20-33(21-27(2)41(26)50)60-43(58-18-17-57(47(58)63)37-10-11-39-34(42(37)51)12-15-52-67(39,7)64)40-29(4)56(16-13-35(40)54-60)44(61)38-23-32-22-30(31-14-19-65-48(5,6)25-31)8-9-36(32)59(38)49(24-28(49)3)45-53-46(62)66-55-45/h8-11,17-18,20-23,28-29,31H,12-16,19,24-25H2,1-7H3,(H,53,55,62)/t28-,29-,31-,49-,67-/m0/s1
InChIKeyVWRDYYLBYMNQEK-WXGXRYKCSA-N
MW932.07 g/mol
LogP7.57
Rot. Bonds7
About 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 176735133) has the molecular formula C49H51F2N9O6S and a molecular weight of 932.07 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.
Molecular Properties
| Compound Name | 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one |
|---|---|
| PubChem CID | 176735133 |
| Molecular Formula | C49H51F2N9O6S |
| Molecular Weight | 932.07 g/mol |
| Exact Mass | 931.37 |
| IUPAC Name | 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one |
| SMILES | Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(c4F)CCN=[S@@]5(C)=O)c2=O)[C@H](C)N(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC3)cc(C)c1F |
| InChI | InChI=1S/C49H51F2N9O6S/c1-26-20-33(21-27(2)41(26)50)60-43(58-18-17-57(47(58)63)37-10-11-39-34(42(37)51)12-15-52-67(39,7)64)40-29(4)56(16-13-35(40)54-60)44(61)38-23-32-22-30(31-14-19-65-48(5,6)25-31)8-9-36(32)59(38)49(24-28(49)3)45-53-46(62)66-55-45/h8-11,17-18,20-23,28-29,31H,12-16,19,24-25H2,1-7H3,(H,53,55,62)/t28-,29-,31-,49-,67-/m0/s1 |
| InChIKey | VWRDYYLBYMNQEK-WXGXRYKCSA-N |
| XLogP | 7.57 |
| TPSA | 167.54 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 67 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 932.07 |
| LogP ≤ 5 | 7.57 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 176735133) is 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(c4F)CCN=[S@@]5(C)=O)c2=O)[C@H](C)N(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC3)cc(C)c1F.
What is the InChIKey of 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is VWRDYYLBYMNQEK-WXGXRYKCSA-N. The full InChI is InChI=1S/C49H51F2N9O6S/c1-26-20-33(21-27(2)41(26)50)60-43(58-18-17-57(47(58)63)37-10-11-39-34(42(37)51)12-15-52-67(39,7)64)40-29(4)56(16-13-35(40)54-60)44(61)38-23-32-22-30(31-14-19-65-48(5,6)25-31)8-9-36(32)59(38)49(24-28(49)3)45-53-46(62)66-55-45/h8-11,17-18,20-23,28-29,31H,12-16,19,24-25H2,1-7H3,(H,53,55,62)/t28-,29-,31-,49-,67-/m0/s1.
What are the key properties of 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 932.07 g/mol, XLogP of 7.57, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 176735133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 176735133 — identifiers, structure, computed properties (public domain)
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