1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

C22H25FN4O — CID 148650012

IUPAC1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCCN1CCC(F)(C(=O)Cc2cc3cc(-c4cnn(C)c4)ccc3cn2)CC1
InChIInChI=1S/C22H25FN4O/c1-3-27-8-6-22(23,7-9-27)21(28)12-20-11-18-10-16(4-5-17(18)13-24-20)19-14-25-26(2)15-19/h4-5,10-11,13-15H,3,6-9,12H2,1-2H3
InChIKeyNLSURRAOLGTVHH-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.57
Rot. Bonds5

About 1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 148650012) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID148650012
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCCN1CCC(F)(C(=O)Cc2cc3cc(-c4cnn(C)c4)ccc3cn2)CC1
InChIInChI=1S/C22H25FN4O/c1-3-27-8-6-22(23,7-9-27)21(28)12-20-11-18-10-16(4-5-17(18)13-24-20)19-14-25-26(2)15-19/h4-5,10-11,13-15H,3,6-9,12H2,1-2H3
InChIKeyNLSURRAOLGTVHH-UHFFFAOYSA-N
XLogP3.57
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone with MolForge

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Related Compounds

1-[3-fluoro-1-(2-propan-2-yloxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 148508280
1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone
CID 149206774
1-[(2S)-2-methylpiperidin-2-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 161418338
1-[1-(hydroxymethyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 159155935
1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 157134391
1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pent-3-yn-2-one
CID 147954464
1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
CID 152803539
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-fluoro-1-propan-2-ylpiperidin-4-yl)ethanone
CID 148784904
1-(1-cyclobutylazetidin-3-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 158158520
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[4-fluoro-1-(oxetan-2-ylmethyl)piperidin-4-yl]ethanone
CID 147669281
1-(1-tert-butylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 158989738
1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 146857151

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (CID 148650012) is 1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is CCN1CCC(F)(C(=O)Cc2cc3cc(-c4cnn(C)c4)ccc3cn2)CC1.
What is the InChIKey of 1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is NLSURRAOLGTVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O/c1-3-27-8-6-22(23,7-9-27)21(28)12-20-11-18-10-16(4-5-17(18)13-24-20)19-14-25-26(2)15-19/h4-5,10-11,13-15H,3,6-9,12H2,1-2H3.
What are the key properties of 1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 380.47 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 148650012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).