(3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide

C22H27ClN6O2 — CID 39117461

IUPAC(3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide
SMILESO=C(NCCCN1CCN(c2ncccn2)CC1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1
InChIInChI=1S/C22H27ClN6O2/c23-18-4-1-5-19(15-18)29-16-17(14-20(29)30)21(31)24-8-3-9-27-10-12-28(13-11-27)22-25-6-2-7-26-22/h1-2,4-7,15,17H,3,8-14,16H2,(H,24,31)/t17-/m0/s1
InChIKeyWOPQIIXAPSDSGI-KRWDZBQOSA-N
MW442.95 g/mol
LogP1.81
Rot. Bonds7

About (3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide

(3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide (PubChem CID 39117461) has the molecular formula C22H27ClN6O2 and a molecular weight of 442.95 g/mol. Its IUPAC name is (3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide
PubChem CID39117461
Molecular FormulaC22H27ClN6O2
Molecular Weight442.95 g/mol
Exact Mass442.19
IUPAC Name(3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide
SMILESO=C(NCCCN1CCN(c2ncccn2)CC1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1
InChIInChI=1S/C22H27ClN6O2/c23-18-4-1-5-19(15-18)29-16-17(14-20(29)30)21(31)24-8-3-9-27-10-12-28(13-11-27)22-25-6-2-7-26-22/h1-2,4-7,15,17H,3,8-14,16H2,(H,24,31)/t17-/m0/s1
InChIKeyWOPQIIXAPSDSGI-KRWDZBQOSA-N
XLogP1.81
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-naphthalen-1-yl-5-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide
CID 46545515
(3S)-1-(3-methoxyphenyl)-5-oxo-N-(3-piperidin-1-ylpropyl)pyrrolidine-3-carboxamide
CID 51933605
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide
CID 46431875
1-(3-chlorophenyl)-5-oxo-N-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 42953054
5-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide
CID 74625271
1-(3-chloro-4-fluorophenyl)-N-[3-(4-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 5072256
1-(3-chlorophenyl)-N-[3-[4-(dimethylamino)phenyl]propyl]-5-oxopyrrolidine-3-carboxamide
CID 55618843
1-(3-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46584016
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]pyrrolidine-3-carboxamide
CID 119902990
1-(3-chlorophenyl)-5-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 43058932
1-(3-chlorophenyl)-N-[2-[(3-methoxybenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 42953112
5-chloro-2-hydroxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 30830336

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide (CID 39117461) is (3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide is O=C(NCCCN1CCN(c2ncccn2)CC1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1.
What is the InChIKey of (3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide?
The InChIKey is WOPQIIXAPSDSGI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27ClN6O2/c23-18-4-1-5-19(15-18)29-16-17(14-20(29)30)21(31)24-8-3-9-27-10-12-28(13-11-27)22-25-6-2-7-26-22/h1-2,4-7,15,17H,3,8-14,16H2,(H,24,31)/t17-/m0/s1.
What are the key properties of (3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide?
(3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide has a molecular weight of 442.95 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 39117461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).