General Information of the Compound
| Compound ID |
CP0957699
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| Compound Name |
2-(5-methyl-4-((1R,5S,9r)-9-(2,2,2-trifluoroethyl)-3-azabicyclo[3.3.1]nonane-3-carbonyl)-1H-pyrazol-1-yl)pyrrolo[1,2-f][1,2,4]triazin-4(3H)-one
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| Formula |
C21H23F3N6O2
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| Molecular Weight |
448.449
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| Canonical SMILES |
Cc1c(C(=O)N2C[C@H]3CCC[C@@H](C2)[C@@H]3CC(F)(F)F)cnn1-c1nn2cccc2c(=O)[nH]1
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| InChI |
InChI=1S/C21H23F3N6O2/c1-12-16(9-25-30(12)20-26-18(31)17-6-3-7-29(17)27-20)19(32)28-10-13-4-2-5-14(11-28)15(13)8-21(22,23)24/h3,6-7,9,13-15H,2,4-5,8,10-11H2,1H3,(H,26,27,31)/t13-,14+,15-
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| InChIKey |
WYFFDCABSFQCJG-QDMKHBRRSA-N
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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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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound