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

C28H33FN4O2 — CID 11561983

IUPAC2-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCCOc1ccc(-c2ccc(CC(=O)NCc3cccc(F)c3)nc2)c(CN2CCN(C)CC2)c1
InChIInChI=1S/C28H33FN4O2/c1-3-35-26-9-10-27(23(16-26)20-33-13-11-32(2)12-14-33)22-7-8-25(30-19-22)17-28(34)31-18-21-5-4-6-24(29)15-21/h4-10,15-16,19H,3,11-14,17-18,20H2,1-2H3,(H,31,34)
InChIKeyXBPTWMCSPWJQBE-UHFFFAOYSA-N
MW476.60 g/mol
LogP3.89
Rot. Bonds9

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

2-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 11561983) has the molecular formula C28H33FN4O2 and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide
PubChem CID11561983
Molecular FormulaC28H33FN4O2
Molecular Weight476.60 g/mol
Exact Mass476.26
IUPAC Name2-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCCOc1ccc(-c2ccc(CC(=O)NCc3cccc(F)c3)nc2)c(CN2CCN(C)CC2)c1
InChIInChI=1S/C28H33FN4O2/c1-3-35-26-9-10-27(23(16-26)20-33-13-11-32(2)12-14-33)22-7-8-25(30-19-22)17-28(34)31-18-21-5-4-6-24(29)15-21/h4-10,15-16,19H,3,11-14,17-18,20H2,1-2H3,(H,31,34)
InChIKeyXBPTWMCSPWJQBE-UHFFFAOYSA-N
XLogP3.89
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 23396291
CID 23396292
CID 23396292
CID 59743926
CID 59743926
CID 76071870
CID 76071870
CID 122707126
CID 122707126
CID 11477988
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CID 56960875
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CID 59190402
CID 59190402

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide (CID 11561983) is 2-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide is CCOc1ccc(-c2ccc(CC(=O)NCc3cccc(F)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-fluorophenyl)methyl]acetamide?
The InChIKey is XBPTWMCSPWJQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O2/c1-3-35-26-9-10-27(23(16-26)20-33-13-11-32(2)12-14-33)22-7-8-25(30-19-22)17-28(34)31-18-21-5-4-6-24(29)15-21/h4-10,15-16,19H,3,11-14,17-18,20H2,1-2H3,(H,31,34).
What are the key properties of 2-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide?
2-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 476.60 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 11561983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).