2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(3-methylbutyl)phenyl]methyl]acetamide

C32H41FN4O2 — CID 58674195

IUPAC2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(3-methylbutyl)phenyl]methyl]acetamide
SMILESCCOc1ccc(-c2ccc(CC(=O)NCc3cc(F)cc(CCC(C)C)c3)nc2N2CCN(C)CC2)cc1
InChIInChI=1S/C32H41FN4O2/c1-5-39-29-11-8-26(9-12-29)30-13-10-28(35-32(30)37-16-14-36(4)15-17-37)21-31(38)34-22-25-18-24(7-6-23(2)3)19-27(33)20-25/h8-13,18-20,23H,5-7,14-17,21-22H2,1-4H3,(H,34,38)
InChIKeyGWCOKYQUVCWKHA-UHFFFAOYSA-N
MW532.70 g/mol
LogP5.49
Rot. Bonds11

About 2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(3-methylbutyl)phenyl]methyl]acetamide

2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(3-methylbutyl)phenyl]methyl]acetamide (PubChem CID 58674195) has the molecular formula C32H41FN4O2 and a molecular weight of 532.70 g/mol. Its IUPAC name is 2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(3-methylbutyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(3-methylbutyl)phenyl]methyl]acetamide
PubChem CID58674195
Molecular FormulaC32H41FN4O2
Molecular Weight532.70 g/mol
Exact Mass532.32
IUPAC Name2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(3-methylbutyl)phenyl]methyl]acetamide
SMILESCCOc1ccc(-c2ccc(CC(=O)NCc3cc(F)cc(CCC(C)C)c3)nc2N2CCN(C)CC2)cc1
InChIInChI=1S/C32H41FN4O2/c1-5-39-29-11-8-26(9-12-29)30-13-10-28(35-32(30)37-16-14-36(4)15-17-37)21-31(38)34-22-25-18-24(7-6-23(2)3)19-27(33)20-25/h8-13,18-20,23H,5-7,14-17,21-22H2,1-4H3,(H,34,38)
InChIKeyGWCOKYQUVCWKHA-UHFFFAOYSA-N
XLogP5.49
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.70
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(3-methylbutyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(3-methylbutyl)phenyl]methyl]acetamide (CID 58674195) is 2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(3-methylbutyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(3-methylbutyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(3-methylbutyl)phenyl]methyl]acetamide is CCOc1ccc(-c2ccc(CC(=O)NCc3cc(F)cc(CCC(C)C)c3)nc2N2CCN(C)CC2)cc1.
What is the InChIKey of 2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(3-methylbutyl)phenyl]methyl]acetamide?
The InChIKey is GWCOKYQUVCWKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN4O2/c1-5-39-29-11-8-26(9-12-29)30-13-10-28(35-32(30)37-16-14-36(4)15-17-37)21-31(38)34-22-25-18-24(7-6-23(2)3)19-27(33)20-25/h8-13,18-20,23H,5-7,14-17,21-22H2,1-4H3,(H,34,38).
What are the key properties of 2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(3-methylbutyl)phenyl]methyl]acetamide?
2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(3-methylbutyl)phenyl]methyl]acetamide has a molecular weight of 532.70 g/mol, XLogP of 5.49, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(3-methylbutyl)phenyl]methyl]acetamide is sourced from PubChem (CID 58674195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).