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

C27H30ClFN4O2 — CID 24944603

IUPAC2-[5-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCN1CCN(CCOc2ccc(-c3ccc(CC(=O)NCc4cccc(F)c4)nc3)c(Cl)c2)CC1
InChIInChI=1S/C27H30ClFN4O2/c1-32-9-11-33(12-10-32)13-14-35-24-7-8-25(26(28)17-24)21-5-6-23(30-19-21)16-27(34)31-18-20-3-2-4-22(29)15-20/h2-8,15,17,19H,9-14,16,18H2,1H3,(H,31,34)
InChIKeyZAAMMMZJYDEPCT-UHFFFAOYSA-N
MW497.01 g/mol
LogP4.03
Rot. Bonds9

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

2-[5-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 24944603) has the molecular formula C27H30ClFN4O2 and a molecular weight of 497.01 g/mol. Its IUPAC name is 2-[5-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[5-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide
PubChem CID24944603
Molecular FormulaC27H30ClFN4O2
Molecular Weight497.01 g/mol
Exact Mass496.20
IUPAC Name2-[5-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCN1CCN(CCOc2ccc(-c3ccc(CC(=O)NCc4cccc(F)c4)nc3)c(Cl)c2)CC1
InChIInChI=1S/C27H30ClFN4O2/c1-32-9-11-33(12-10-32)13-14-35-24-7-8-25(26(28)17-24)21-5-6-23(30-19-21)16-27(34)31-18-20-3-2-4-22(29)15-20/h2-8,15,17,19H,9-14,16,18H2,1H3,(H,31,34)
InChIKeyZAAMMMZJYDEPCT-UHFFFAOYSA-N
XLogP4.03
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.01
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[5-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide (CID 24944603) is 2-[5-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[5-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[5-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide is CN1CCN(CCOc2ccc(-c3ccc(CC(=O)NCc4cccc(F)c4)nc3)c(Cl)c2)CC1.
What is the InChIKey of 2-[5-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide?
The InChIKey is ZAAMMMZJYDEPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O2/c1-32-9-11-33(12-10-32)13-14-35-24-7-8-25(26(28)17-24)21-5-6-23(30-19-21)16-27(34)31-18-20-3-2-4-22(29)15-20/h2-8,15,17,19H,9-14,16,18H2,1H3,(H,31,34).
What are the key properties of 2-[5-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide?
2-[5-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 497.01 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 24944603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).