8-fluoro-2-[[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one

C17H19FN4O — CID 97120313

IUPAC8-fluoro-2-[[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one
SMILESCc1cc(C[C@H](C)NCc2cc(=O)c3cccc(F)c3[nH]2)n[nH]1
InChIInChI=1S/C17H19FN4O/c1-10(6-12-7-11(2)21-22-12)19-9-13-8-16(23)14-4-3-5-15(18)17(14)20-13/h3-5,7-8,10,19H,6,9H2,1-2H3,(H,20,23)(H,21,22)/t10-/m0/s1
InChIKeyPPUADYZIGCOYOF-JTQLQIEISA-N
MW314.36 g/mol
LogP2.42
Rot. Bonds5

About 8-fluoro-2-[[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one

8-fluoro-2-[[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one (PubChem CID 97120313) has the molecular formula C17H19FN4O and a molecular weight of 314.36 g/mol. Its IUPAC name is 8-fluoro-2-[[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name8-fluoro-2-[[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one
PubChem CID97120313
Molecular FormulaC17H19FN4O
Molecular Weight314.36 g/mol
Exact Mass314.15
IUPAC Name8-fluoro-2-[[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one
SMILESCc1cc(C[C@H](C)NCc2cc(=O)c3cccc(F)c3[nH]2)n[nH]1
InChIInChI=1S/C17H19FN4O/c1-10(6-12-7-11(2)21-22-12)19-9-13-8-16(23)14-4-3-5-15(18)17(14)20-13/h3-5,7-8,10,19H,6,9H2,1-2H3,(H,20,23)(H,21,22)/t10-/m0/s1
InChIKeyPPUADYZIGCOYOF-JTQLQIEISA-N
XLogP2.42
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-[[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one?
The IUPAC name of 8-fluoro-2-[[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one (CID 97120313) is 8-fluoro-2-[[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one.
What is the SMILES notation for 8-fluoro-2-[[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one?
The canonical SMILES for 8-fluoro-2-[[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one is Cc1cc(C[C@H](C)NCc2cc(=O)c3cccc(F)c3[nH]2)n[nH]1.
What is the InChIKey of 8-fluoro-2-[[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one?
The InChIKey is PPUADYZIGCOYOF-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19FN4O/c1-10(6-12-7-11(2)21-22-12)19-9-13-8-16(23)14-4-3-5-15(18)17(14)20-13/h3-5,7-8,10,19H,6,9H2,1-2H3,(H,20,23)(H,21,22)/t10-/m0/s1.
What are the key properties of 8-fluoro-2-[[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one?
8-fluoro-2-[[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one has a molecular weight of 314.36 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-[[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one is sourced from PubChem (CID 97120313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).