General Information of the Compound
| Compound ID |
CP0226933
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| Compound Name |
US11059828, Example 382
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| Synonyms |
((3aR,6aS)-5-(4,6-dimethylpyrimidin- 2-yl)hexahydropyrrolo(3,4-c)pyrrol-2(1H)-yl)(2
1293281-49-8
AKOS032954213
BDBM118454
CHEMBL3597971
GTPL9308
JNJ-922
MIN-202
Methanone, (5-(4,6-dimethyl-2-pyrimidinyl)hexahydropyrrolo(3,4-C)pyrrol-2(1H)-yl)(2-fluoro-6-(2H-1,2,3-triazol-2-yl)phenyl)-
SCHEMBL1671257
SQOCEMCKYDVLMM-UHFFFAOYSA-N
Seltorexant
Seltorexant [USAN]
US8653263, 107
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
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| Structure |
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| Formula |
C21H22FN7O
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| Molecular Weight |
407.453
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| Canonical SMILES |
Cc1cc(C)nc(n1)N1CC2CN(CC2C1)C(=O)c1c(F)cccc1-n1nccn1
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| InChI |
InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3
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| InChIKey |
SQOCEMCKYDVLMM-UHFFFAOYSA-N
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| CAS |
1293281-49-8
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Clinical Information about the Compound