N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-(2,4-difluorophenoxy)acetamide

C26H28ClF2N5O4 — CID 68890913

IUPACN-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-(2,4-difluorophenoxy)acetamide
SMILESCC(=O)N1CCN(CCOc2ccc(NC(=O)COc3ccc(F)cc3F)cc2-c2c(Cl)cnn2C)CC1
InChIInChI=1S/C26H28ClF2N5O4/c1-17(35)34-9-7-33(8-10-34)11-12-37-23-6-4-19(14-20(23)26-21(27)15-30-32(26)2)31-25(36)16-38-24-5-3-18(28)13-22(24)29/h3-6,13-15H,7-12,16H2,1-2H3,(H,31,36)
InChIKeyWUXHCSFDMAHEIP-UHFFFAOYSA-N
MW547.99 g/mol
LogP3.58
Rot. Bonds9

About N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-(2,4-difluorophenoxy)acetamide

N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-(2,4-difluorophenoxy)acetamide (PubChem CID 68890913) has the molecular formula C26H28ClF2N5O4 and a molecular weight of 547.99 g/mol. Its IUPAC name is N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-(2,4-difluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-(2,4-difluorophenoxy)acetamide
PubChem CID68890913
Molecular FormulaC26H28ClF2N5O4
Molecular Weight547.99 g/mol
Exact Mass547.18
IUPAC NameN-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-(2,4-difluorophenoxy)acetamide
SMILESCC(=O)N1CCN(CCOc2ccc(NC(=O)COc3ccc(F)cc3F)cc2-c2c(Cl)cnn2C)CC1
InChIInChI=1S/C26H28ClF2N5O4/c1-17(35)34-9-7-33(8-10-34)11-12-37-23-6-4-19(14-20(23)26-21(27)15-30-32(26)2)31-25(36)16-38-24-5-3-18(28)13-22(24)29/h3-6,13-15H,7-12,16H2,1-2H3,(H,31,36)
InChIKeyWUXHCSFDMAHEIP-UHFFFAOYSA-N
XLogP3.58
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.99
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-(2,4-difluorophenoxy)acetamide?
The IUPAC name of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-(2,4-difluorophenoxy)acetamide (CID 68890913) is N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-(2,4-difluorophenoxy)acetamide.
What is the SMILES notation for N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-(2,4-difluorophenoxy)acetamide?
The canonical SMILES for N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-(2,4-difluorophenoxy)acetamide is CC(=O)N1CCN(CCOc2ccc(NC(=O)COc3ccc(F)cc3F)cc2-c2c(Cl)cnn2C)CC1.
What is the InChIKey of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-(2,4-difluorophenoxy)acetamide?
The InChIKey is WUXHCSFDMAHEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF2N5O4/c1-17(35)34-9-7-33(8-10-34)11-12-37-23-6-4-19(14-20(23)26-21(27)15-30-32(26)2)31-25(36)16-38-24-5-3-18(28)13-22(24)29/h3-6,13-15H,7-12,16H2,1-2H3,(H,31,36).
What are the key properties of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-(2,4-difluorophenoxy)acetamide?
N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-(2,4-difluorophenoxy)acetamide has a molecular weight of 547.99 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-(2,4-difluorophenoxy)acetamide is sourced from PubChem (CID 68890913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).