2-[2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(6-oxopiperazin-2-yl)acetamide

C23H26FN7O2 — CID 67101992

IUPAC2-[2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(6-oxopiperazin-2-yl)acetamide
SMILESCn1cc(-c2ccc(C(C(N)=O)C3CNCC(=O)N3)c(NCCc3cccc(F)c3)n2)cn1
InChIInChI=1S/C23H26FN7O2/c1-31-13-15(10-28-31)18-6-5-17(21(22(25)33)19-11-26-12-20(32)29-19)23(30-18)27-8-7-14-3-2-4-16(24)9-14/h2-6,9-10,13,19,21,26H,7-8,11-12H2,1H3,(H2,25,33)(H,27,30)(H,29,32)
InChIKeyDRCVMKQPUFNDRI-UHFFFAOYSA-N
MW451.51 g/mol
LogP0.93
Rot. Bonds8

About 2-[2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(6-oxopiperazin-2-yl)acetamide

2-[2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(6-oxopiperazin-2-yl)acetamide (PubChem CID 67101992) has the molecular formula C23H26FN7O2 and a molecular weight of 451.51 g/mol. Its IUPAC name is 2-[2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(6-oxopiperazin-2-yl)acetamide.

Molecular Properties

Compound Name2-[2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(6-oxopiperazin-2-yl)acetamide
PubChem CID67101992
Molecular FormulaC23H26FN7O2
Molecular Weight451.51 g/mol
Exact Mass451.21
IUPAC Name2-[2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(6-oxopiperazin-2-yl)acetamide
SMILESCn1cc(-c2ccc(C(C(N)=O)C3CNCC(=O)N3)c(NCCc3cccc(F)c3)n2)cn1
InChIInChI=1S/C23H26FN7O2/c1-31-13-15(10-28-31)18-6-5-17(21(22(25)33)19-11-26-12-20(32)29-19)23(30-18)27-8-7-14-3-2-4-16(24)9-14/h2-6,9-10,13,19,21,26H,7-8,11-12H2,1H3,(H2,25,33)(H,27,30)(H,29,32)
InChIKeyDRCVMKQPUFNDRI-UHFFFAOYSA-N
XLogP0.93
TPSA126.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(6-oxopiperazin-2-yl)acetamide?
The IUPAC name of 2-[2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(6-oxopiperazin-2-yl)acetamide (CID 67101992) is 2-[2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(6-oxopiperazin-2-yl)acetamide.
What is the SMILES notation for 2-[2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(6-oxopiperazin-2-yl)acetamide?
The canonical SMILES for 2-[2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(6-oxopiperazin-2-yl)acetamide is Cn1cc(-c2ccc(C(C(N)=O)C3CNCC(=O)N3)c(NCCc3cccc(F)c3)n2)cn1.
What is the InChIKey of 2-[2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(6-oxopiperazin-2-yl)acetamide?
The InChIKey is DRCVMKQPUFNDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O2/c1-31-13-15(10-28-31)18-6-5-17(21(22(25)33)19-11-26-12-20(32)29-19)23(30-18)27-8-7-14-3-2-4-16(24)9-14/h2-6,9-10,13,19,21,26H,7-8,11-12H2,1H3,(H2,25,33)(H,27,30)(H,29,32).
What are the key properties of 2-[2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(6-oxopiperazin-2-yl)acetamide?
2-[2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(6-oxopiperazin-2-yl)acetamide has a molecular weight of 451.51 g/mol, XLogP of 0.93, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(6-oxopiperazin-2-yl)acetamide is sourced from PubChem (CID 67101992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).