1-[7-[(3-fluoropiperidin-1-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone

C21H23FN4O — CID 129166288

IUPAC1-[7-[(3-fluoropiperidin-1-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone
SMILESCC(=O)c1cc(-c2cnn(C)c2)c2ccc(CN3CCCC(F)C3)cc2n1
InChIInChI=1S/C21H23FN4O/c1-14(27)20-9-19(16-10-23-25(2)12-16)18-6-5-15(8-21(18)24-20)11-26-7-3-4-17(22)13-26/h5-6,8-10,12,17H,3-4,7,11,13H2,1-2H3
InChIKeyFFHODQBYFYUGJJ-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.77
Rot. Bonds4

About 1-[7-[(3-fluoropiperidin-1-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone

1-[7-[(3-fluoropiperidin-1-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone (PubChem CID 129166288) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-[7-[(3-fluoropiperidin-1-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-[(3-fluoropiperidin-1-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone
PubChem CID129166288
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name1-[7-[(3-fluoropiperidin-1-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone
SMILESCC(=O)c1cc(-c2cnn(C)c2)c2ccc(CN3CCCC(F)C3)cc2n1
InChIInChI=1S/C21H23FN4O/c1-14(27)20-9-19(16-10-23-25(2)12-16)18-6-5-15(8-21(18)24-20)11-26-7-3-4-17(22)13-26/h5-6,8-10,12,17H,3-4,7,11,13H2,1-2H3
InChIKeyFFHODQBYFYUGJJ-UHFFFAOYSA-N
XLogP3.77
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[(3-fluoropiperidin-1-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone?
The IUPAC name of 1-[7-[(3-fluoropiperidin-1-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone (CID 129166288) is 1-[7-[(3-fluoropiperidin-1-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone.
What is the SMILES notation for 1-[7-[(3-fluoropiperidin-1-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone?
The canonical SMILES for 1-[7-[(3-fluoropiperidin-1-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone is CC(=O)c1cc(-c2cnn(C)c2)c2ccc(CN3CCCC(F)C3)cc2n1.
What is the InChIKey of 1-[7-[(3-fluoropiperidin-1-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone?
The InChIKey is FFHODQBYFYUGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-14(27)20-9-19(16-10-23-25(2)12-16)18-6-5-15(8-21(18)24-20)11-26-7-3-4-17(22)13-26/h5-6,8-10,12,17H,3-4,7,11,13H2,1-2H3.
What are the key properties of 1-[7-[(3-fluoropiperidin-1-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone?
1-[7-[(3-fluoropiperidin-1-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone has a molecular weight of 366.44 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(3-fluoropiperidin-1-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone is sourced from PubChem (CID 129166288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).