General Information of the Compound
| Compound ID |
CP0235673
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| Compound Name |
2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1R,4S)-3,3-difluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
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| Structure |
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| Formula |
C25H26ClF2N5O3
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| Molecular Weight |
517.964
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| Canonical SMILES |
OC[C@@H](N1CCCn2cc(cc2C1=O)-c1ccnc(N[C@@H]2C[C@H](O)C(F)(F)C2)n1)c1cccc(Cl)c1
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| InChI |
InChI=1S/C25H26ClF2N5O3/c26-17-4-1-3-15(9-17)21(14-34)33-8-2-7-32-13-16(10-20(32)23(33)36)19-5-6-29-24(31-19)30-18-11-22(35)25(27,28)12-18/h1,3-6,9-10,13,18,21-22,34-35H,2,7-8,11-12,14H2,(H,29,30,31)/t18-,21-,22+/m1/s1
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| InChIKey |
YLQJWFUKPPUOHJ-QIJUGHKUSA-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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