4-[1-[6-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-chloropyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;ethane

C26H33ClN6O3 — CID 144786465

IUPAC4-[1-[6-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-chloropyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;ethane
SMILESCC.CC(=O)N1CCN(c2ccc(-c3cc(OC(C)C4CNC(=O)C4)c4c(Cl)cnn4c3)nc2)CC1
InChIInChI=1S/C24H27ClN6O3.C2H6/c1-15(17-10-23(33)27-11-17)34-22-9-18(14-31-24(22)20(25)13-28-31)21-4-3-19(12-26-21)30-7-5-29(6-8-30)16(2)32;1-2/h3-4,9,12-15,17H,5-8,10-11H2,1-2H3,(H,27,33);1-2H3
InChIKeySTMJSYJRYASFPG-UHFFFAOYSA-N
MW513.04 g/mol
LogP3.65
Rot. Bonds5

About 4-[1-[6-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-chloropyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;ethane

4-[1-[6-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-chloropyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;ethane (PubChem CID 144786465) has the molecular formula C26H33ClN6O3 and a molecular weight of 513.04 g/mol. Its IUPAC name is 4-[1-[6-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-chloropyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;ethane.

Molecular Properties

Compound Name4-[1-[6-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-chloropyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;ethane
PubChem CID144786465
Molecular FormulaC26H33ClN6O3
Molecular Weight513.04 g/mol
Exact Mass512.23
IUPAC Name4-[1-[6-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-chloropyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;ethane
SMILESCC.CC(=O)N1CCN(c2ccc(-c3cc(OC(C)C4CNC(=O)C4)c4c(Cl)cnn4c3)nc2)CC1
InChIInChI=1S/C24H27ClN6O3.C2H6/c1-15(17-10-23(33)27-11-17)34-22-9-18(14-31-24(22)20(25)13-28-31)21-4-3-19(12-26-21)30-7-5-29(6-8-30)16(2)32;1-2/h3-4,9,12-15,17H,5-8,10-11H2,1-2H3,(H,27,33);1-2H3
InChIKeySTMJSYJRYASFPG-UHFFFAOYSA-N
XLogP3.65
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.04
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-chloropyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;ethane?
The IUPAC name of 4-[1-[6-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-chloropyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;ethane (CID 144786465) is 4-[1-[6-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-chloropyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;ethane.
What is the SMILES notation for 4-[1-[6-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-chloropyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;ethane?
The canonical SMILES for 4-[1-[6-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-chloropyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;ethane is CC.CC(=O)N1CCN(c2ccc(-c3cc(OC(C)C4CNC(=O)C4)c4c(Cl)cnn4c3)nc2)CC1.
What is the InChIKey of 4-[1-[6-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-chloropyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;ethane?
The InChIKey is STMJSYJRYASFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O3.C2H6/c1-15(17-10-23(33)27-11-17)34-22-9-18(14-31-24(22)20(25)13-28-31)21-4-3-19(12-26-21)30-7-5-29(6-8-30)16(2)32;1-2/h3-4,9,12-15,17H,5-8,10-11H2,1-2H3,(H,27,33);1-2H3.
What are the key properties of 4-[1-[6-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-chloropyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;ethane?
4-[1-[6-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-chloropyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;ethane has a molecular weight of 513.04 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-chloropyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;ethane is sourced from PubChem (CID 144786465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).