
 SCHEMBL1993496

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M  END

>  <Chemical Name>
SCHEMBL1993496

>  <PubChem CID>
53246154

>  <Formula>
C31H30ClFN6O3

>  <Molecular Weight>
589.068000

>  <IUPAC Name>
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC1N(C2CN(CC2C3=CC=C(C=C3)Cl)C(=O)C4CCN(CC4)C5=NC=C(N=C5)C#N)C(=O)OC6=CC=C(C=C6)F

>  <Isomeric SMILES>
C1CC1N([C@@H]2CN(C[C@H]2C3=CC=C(C=C3)Cl)C(=O)C4CCN(CC4)C5=NC=C(N=C5)C#N)C(=O)OC6=CC=C(C=C6)F

>  <InChI Std. ID>
InChI=1S/C31H30ClFN6O3/c32-22-3-1-20(2-4-22)27-18-38(30(40)21-11-13-37(14-12-21)29-17-35-24(15-34)16-36-29)19-28(27)39(25-7-8-25)31(41)42-26-9-5-23(33)6-10-26/h1-6,9-10,16-17,21,25,27-28H,7-8,11-14,18-19H2/t27-,28+/m0/s1

>  <InChI Key>
AFCKPNLNUZMTRI-WUFINQPMSA-N

