2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]ethanone

C26H32FN5O — CID 146759666

IUPAC2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]ethanone
SMILESCN1CCN(C2CCC(C(=O)Cc3cc4cc(-c5cnn(C)c5)cc(F)c4cn3)CC2)CC1
InChIInChI=1S/C26H32FN5O/c1-30-7-9-32(10-8-30)23-5-3-18(4-6-23)26(33)14-22-12-20-11-19(21-15-29-31(2)17-21)13-25(27)24(20)16-28-22/h11-13,15-18,23H,3-10,14H2,1-2H3
InChIKeyRPEFGGXUXOOWIA-UHFFFAOYSA-N
MW449.57 g/mol
LogP3.69
Rot. Bonds5

About 2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]ethanone

2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]ethanone (PubChem CID 146759666) has the molecular formula C26H32FN5O and a molecular weight of 449.57 g/mol. Its IUPAC name is 2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]ethanone.

Molecular Properties

Compound Name2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]ethanone
PubChem CID146759666
Molecular FormulaC26H32FN5O
Molecular Weight449.57 g/mol
Exact Mass449.26
IUPAC Name2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]ethanone
SMILESCN1CCN(C2CCC(C(=O)Cc3cc4cc(-c5cnn(C)c5)cc(F)c4cn3)CC2)CC1
InChIInChI=1S/C26H32FN5O/c1-30-7-9-32(10-8-30)23-5-3-18(4-6-23)26(33)14-22-12-20-11-19(21-15-29-31(2)17-21)13-25(27)24(20)16-28-22/h11-13,15-18,23H,3-10,14H2,1-2H3
InChIKeyRPEFGGXUXOOWIA-UHFFFAOYSA-N
XLogP3.69
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]ethanone with MolForge

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Related Compounds

1-(4-Isoquinolin-4-ylpiperazin-1-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 155516901
1-(4-Isoquinolin-4-ylpiperazin-1-yl)-2-(1-methylpyrazol-3-yl)ethanone
CID 155525917
1-[4-[4-(1-Methylindazol-6-yl)piperazin-1-yl]isoquinolin-6-yl]ethanone
CID 155562077
US11597728, Example 100
CID 168058531
US10696655, Example 88
CID 132169422
US11479551, Example 4-222
CID 166176056
1-(4-Isoquinolin-4-ylpiperazin-1-yl)-2-(2-methylpyrazol-3-yl)ethanone
CID 155566286
1-[1-(4-Fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperidin-4-one
CID 16733988
1-[5-(4-Fluorophenyl)-2-methyl-4-pyridin-4-ylpyrazol-3-yl]-3-phenylpropan-2-one
CID 21992353
3-[2-(2-Fluorophenyl)pyrazol-3-yl]-1-isoquinolin-4-ylpyridazin-4-one
CID 46872138
N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-5-methyl-2-pyridin-3-ylbenzamide
CID 57389564
N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-5-methyl-2-pyridin-2-ylbenzamide
CID 57389565

Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]ethanone?
The IUPAC name of 2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]ethanone (CID 146759666) is 2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]ethanone.
What is the SMILES notation for 2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]ethanone?
The canonical SMILES for 2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]ethanone is CN1CCN(C2CCC(C(=O)Cc3cc4cc(-c5cnn(C)c5)cc(F)c4cn3)CC2)CC1.
What is the InChIKey of 2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]ethanone?
The InChIKey is RPEFGGXUXOOWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O/c1-30-7-9-32(10-8-30)23-5-3-18(4-6-23)26(33)14-22-12-20-11-19(21-15-29-31(2)17-21)13-25(27)24(20)16-28-22/h11-13,15-18,23H,3-10,14H2,1-2H3.
What are the key properties of 2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]ethanone?
2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]ethanone has a molecular weight of 449.57 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]ethanone is sourced from PubChem (CID 146759666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).