2-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide

C32H41FN4O3 — CID 11720927

IUPAC2-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide
SMILESCCOc1ccc(-c2ccc(CC(=O)NCc3cc(F)cc(OCC(C)C)c3)nc2)c(CN2CCN(C)CC2)c1
InChIInChI=1S/C32H41FN4O3/c1-5-39-29-8-9-31(26(16-29)21-37-12-10-36(4)11-13-37)25-6-7-28(34-20-25)18-32(38)35-19-24-14-27(33)17-30(15-24)40-22-23(2)3/h6-9,14-17,20,23H,5,10-13,18-19,21-22H2,1-4H3,(H,35,38)
InChIKeyQIRIWQPZHFSJAD-UHFFFAOYSA-N
MW548.70 g/mol
LogP4.93
Rot. Bonds12

About 2-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide

2-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide (PubChem CID 11720927) has the molecular formula C32H41FN4O3 and a molecular weight of 548.70 g/mol. Its IUPAC name is 2-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide
PubChem CID11720927
Molecular FormulaC32H41FN4O3
Molecular Weight548.70 g/mol
Exact Mass548.32
IUPAC Name2-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide
SMILESCCOc1ccc(-c2ccc(CC(=O)NCc3cc(F)cc(OCC(C)C)c3)nc2)c(CN2CCN(C)CC2)c1
InChIInChI=1S/C32H41FN4O3/c1-5-39-29-8-9-31(26(16-29)21-37-12-10-36(4)11-13-37)25-6-7-28(34-20-25)18-32(38)35-19-24-14-27(33)17-30(15-24)40-22-23(2)3/h6-9,14-17,20,23H,5,10-13,18-19,21-22H2,1-4H3,(H,35,38)
InChIKeyQIRIWQPZHFSJAD-UHFFFAOYSA-N
XLogP4.93
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.70
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide (CID 11720927) is 2-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide is CCOc1ccc(-c2ccc(CC(=O)NCc3cc(F)cc(OCC(C)C)c3)nc2)c(CN2CCN(C)CC2)c1.
What is the InChIKey of 2-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide?
The InChIKey is QIRIWQPZHFSJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN4O3/c1-5-39-29-8-9-31(26(16-29)21-37-12-10-36(4)11-13-37)25-6-7-28(34-20-25)18-32(38)35-19-24-14-27(33)17-30(15-24)40-22-23(2)3/h6-9,14-17,20,23H,5,10-13,18-19,21-22H2,1-4H3,(H,35,38).
What are the key properties of 2-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide?
2-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide has a molecular weight of 548.70 g/mol, XLogP of 4.93, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 11720927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).