3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoic acid

C21H24Cl2N4O3 — CID 166033975

IUPAC3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoic acid
SMILESCC(C)C1CN(c2ncc(Cl)cc2N)C(c2ccc(Cl)cc2)CN1C(=O)CC(=O)O
InChIInChI=1S/C21H24Cl2N4O3/c1-12(2)17-10-27(21-16(24)7-15(23)9-25-21)18(13-3-5-14(22)6-4-13)11-26(17)19(28)8-20(29)30/h3-7,9,12,17-18H,8,10-11,24H2,1-2H3,(H,29,30)
InChIKeyWUIWLLCOWSWKRX-UHFFFAOYSA-N
MW451.35 g/mol
LogP3.86
Rot. Bonds5

About 3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoic acid

3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoic acid (PubChem CID 166033975) has the molecular formula C21H24Cl2N4O3 and a molecular weight of 451.35 g/mol. Its IUPAC name is 3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoic acid
PubChem CID166033975
Molecular FormulaC21H24Cl2N4O3
Molecular Weight451.35 g/mol
Exact Mass450.12
IUPAC Name3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoic acid
SMILESCC(C)C1CN(c2ncc(Cl)cc2N)C(c2ccc(Cl)cc2)CN1C(=O)CC(=O)O
InChIInChI=1S/C21H24Cl2N4O3/c1-12(2)17-10-27(21-16(24)7-15(23)9-25-21)18(13-3-5-14(22)6-4-13)11-26(17)19(28)8-20(29)30/h3-7,9,12,17-18H,8,10-11,24H2,1-2H3,(H,29,30)
InChIKeyWUIWLLCOWSWKRX-UHFFFAOYSA-N
XLogP3.86
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoic acid (CID 166033975) is 3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoic acid is CC(C)C1CN(c2ncc(Cl)cc2N)C(c2ccc(Cl)cc2)CN1C(=O)CC(=O)O.
What is the InChIKey of 3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoic acid?
The InChIKey is WUIWLLCOWSWKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O3/c1-12(2)17-10-27(21-16(24)7-15(23)9-25-21)18(13-3-5-14(22)6-4-13)11-26(17)19(28)8-20(29)30/h3-7,9,12,17-18H,8,10-11,24H2,1-2H3,(H,29,30).
What are the key properties of 3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoic acid?
3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoic acid has a molecular weight of 451.35 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 166033975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).