2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[2-[4-(trideuteriomethyl)piperazin-1-yl]-4-pyridinyl]ethanone

C24H24N6O — CID 152989562

IUPAC2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[2-[4-(trideuteriomethyl)piperazin-1-yl]-4-pyridinyl]ethanone
SMILES[2H]C([2H])([2H])N1CCN(c2cc(C(=O)Cc3cc4cc(-c5cn[nH]c5)ccc4cn3)ccn2)CC1
InChIInChI=1S/C24H24N6O/c1-29-6-8-30(9-7-29)24-12-18(4-5-25-24)23(31)13-22-11-20-10-17(21-15-27-28-16-21)2-3-19(20)14-26-22/h2-5,10-12,14-16H,6-9,13H2,1H3,(H,27,28)/i1D3
InChIKeyUVZROAOHYDCEDK-FIBGUPNXSA-N
MW415.52 g/mol
LogP3.20
Rot. Bonds6

About 2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[2-[4-(trideuteriomethyl)piperazin-1-yl]-4-pyridinyl]ethanone

2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[2-[4-(trideuteriomethyl)piperazin-1-yl]-4-pyridinyl]ethanone (PubChem CID 152989562) has the molecular formula C24H24N6O and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[2-[4-(trideuteriomethyl)piperazin-1-yl]-4-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[2-[4-(trideuteriomethyl)piperazin-1-yl]-4-pyridinyl]ethanone
PubChem CID152989562
Molecular FormulaC24H24N6O
Molecular Weight415.52 g/mol
Exact Mass415.22
IUPAC Name2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[2-[4-(trideuteriomethyl)piperazin-1-yl]-4-pyridinyl]ethanone
SMILES[2H]C([2H])([2H])N1CCN(c2cc(C(=O)Cc3cc4cc(-c5cn[nH]c5)ccc4cn3)ccn2)CC1
InChIInChI=1S/C24H24N6O/c1-29-6-8-30(9-7-29)24-12-18(4-5-25-24)23(31)13-22-11-20-10-17(21-15-27-28-16-21)2-3-19(20)14-26-22/h2-5,10-12,14-16H,6-9,13H2,1H3,(H,27,28)/i1D3
InChIKeyUVZROAOHYDCEDK-FIBGUPNXSA-N
XLogP3.20
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[2-[4-(trideuteriomethyl)piperazin-1-yl]-4-pyridinyl]ethanone?
The IUPAC name of 2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[2-[4-(trideuteriomethyl)piperazin-1-yl]-4-pyridinyl]ethanone (CID 152989562) is 2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[2-[4-(trideuteriomethyl)piperazin-1-yl]-4-pyridinyl]ethanone.
What is the SMILES notation for 2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[2-[4-(trideuteriomethyl)piperazin-1-yl]-4-pyridinyl]ethanone?
The canonical SMILES for 2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[2-[4-(trideuteriomethyl)piperazin-1-yl]-4-pyridinyl]ethanone is [2H]C([2H])([2H])N1CCN(c2cc(C(=O)Cc3cc4cc(-c5cn[nH]c5)ccc4cn3)ccn2)CC1.
What is the InChIKey of 2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[2-[4-(trideuteriomethyl)piperazin-1-yl]-4-pyridinyl]ethanone?
The InChIKey is UVZROAOHYDCEDK-FIBGUPNXSA-N. The full InChI is InChI=1S/C24H24N6O/c1-29-6-8-30(9-7-29)24-12-18(4-5-25-24)23(31)13-22-11-20-10-17(21-15-27-28-16-21)2-3-19(20)14-26-22/h2-5,10-12,14-16H,6-9,13H2,1H3,(H,27,28)/i1D3.
What are the key properties of 2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[2-[4-(trideuteriomethyl)piperazin-1-yl]-4-pyridinyl]ethanone?
2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[2-[4-(trideuteriomethyl)piperazin-1-yl]-4-pyridinyl]ethanone has a molecular weight of 415.52 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[2-[4-(trideuteriomethyl)piperazin-1-yl]-4-pyridinyl]ethanone is sourced from PubChem (CID 152989562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).