1-(4-chlorophenyl)-N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrrole-3-carboxamide hydrate

Systemtic Name: 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrrole-3-carboxamide hydrate Openeye Name: 1-(4-chlorophenyl)-N-[3-cyano-4-(4-tetrahydropyran-4-ylpiperazin-1-yl)phenyl]pyrrole-3-carboxamide hydrate CAS Name: 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxanyl)-1-piperazinyl]phenyl]-3-pyrrolecarboxamide hydrate IUPAC Name: 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrrole-3-carboxamide hydrate Traditional Name: 1-(4-chlorophenyl)-N-[3-cyano-4-(4-tetrahydropyran-4-ylpiperazino)phenyl]pyrrole-3-carboxamide hydrate Formula: C27H30ClN5O3 MolecularWeight: 508.0118

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Descriptors Computed from Structure

Canonical SMILES:

C1COCCC1N2CCN(CC2)C3=C(C=C(C=C3)NC(=O)C4=CN(C=C4)C5=CC=C(C=C5)Cl)C#N.O

Isomeric SMILES

C1COCCC1N2CCN(CC2)C3=C(C=C(C=C3)NC(=O)C4=CN(C=C4)C5=CC=C(C=C5)Cl)C#N.O

InChI

InChI=1S/C27H28ClN5O2.H2O/c28-22-1-4-24(5-2-22)33-10-7-20(19-33)27(34)30-23-3-6-26(21(17-23)18-29)32-13-11-31(12-14-32)25-8-15-35-16-9-25;/h1-7,10,17,19,25H,8-9,11-16H2,(H,30,34);1H2