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

C27H30ClN5O3 — CID 22228229

IUPAC1-(4-chlorophenyl)-N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrrole-3-carboxamide;hydrate
SMILESN#Cc1cc(NC(=O)c2ccn(-c3ccc(Cl)cc3)c2)ccc1N1CCN(C2CCOCC2)CC1.O
InChIInChI=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
InChIKeyJDLKSEBYJRBURH-UHFFFAOYSA-N
MW508.02 g/mol
LogP3.73
Rot. Bonds5

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

1-(4-chlorophenyl)-N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrrole-3-carboxamide;hydrate (PubChem CID 22228229) has the molecular formula C27H30ClN5O3 and a molecular weight of 508.02 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrrole-3-carboxamide;hydrate.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrrole-3-carboxamide;hydrate
PubChem CID22228229
Molecular FormulaC27H30ClN5O3
Molecular Weight508.02 g/mol
Exact Mass507.20
IUPAC Name1-(4-chlorophenyl)-N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrrole-3-carboxamide;hydrate
SMILESN#Cc1cc(NC(=O)c2ccn(-c3ccc(Cl)cc3)c2)ccc1N1CCN(C2CCOCC2)CC1.O
InChIInChI=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
InChIKeyJDLKSEBYJRBURH-UHFFFAOYSA-N
XLogP3.73
TPSA105.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.02
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrrole-3-carboxamide;hydrate?
The IUPAC name of 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrrole-3-carboxamide;hydrate (CID 22228229) is 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrrole-3-carboxamide;hydrate.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrrole-3-carboxamide;hydrate?
The canonical SMILES for 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrrole-3-carboxamide;hydrate is N#Cc1cc(NC(=O)c2ccn(-c3ccc(Cl)cc3)c2)ccc1N1CCN(C2CCOCC2)CC1.O.
What is the InChIKey of 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrrole-3-carboxamide;hydrate?
The InChIKey is JDLKSEBYJRBURH-UHFFFAOYSA-N. The full InChI is 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.
What are the key properties of 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrrole-3-carboxamide;hydrate?
1-(4-chlorophenyl)-N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrrole-3-carboxamide;hydrate has a molecular weight of 508.02 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrrole-3-carboxamide;hydrate is sourced from PubChem (CID 22228229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).