2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione

C23H16F2N4O2 — CID 141370379

IUPAC2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione
SMILESCC(c1c(F)cc2ncc(-c3cnn(C)c3)cc2c1F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H16F2N4O2/c1-12(29-22(30)15-5-3-4-6-16(15)23(29)31)20-18(24)8-19-17(21(20)25)7-13(9-26-19)14-10-27-28(2)11-14/h3-12H,1-2H3
InChIKeyACNMLPXOTFHOEV-UHFFFAOYSA-N
MW418.40 g/mol
LogP4.27
Rot. Bonds3

About 2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione

2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione (PubChem CID 141370379) has the molecular formula C23H16F2N4O2 and a molecular weight of 418.40 g/mol. Its IUPAC name is 2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione
PubChem CID141370379
Molecular FormulaC23H16F2N4O2
Molecular Weight418.40 g/mol
Exact Mass418.12
IUPAC Name2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione
SMILESCC(c1c(F)cc2ncc(-c3cnn(C)c3)cc2c1F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H16F2N4O2/c1-12(29-22(30)15-5-3-4-6-16(15)23(29)31)20-18(24)8-19-17(21(20)25)7-13(9-26-19)14-10-27-28(2)11-14/h3-12H,1-2H3
InChIKeyACNMLPXOTFHOEV-UHFFFAOYSA-N
XLogP4.27
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone
CID 88920277
5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[(1R)-1-[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline
CID 123905058
(NE)-N-[1-[3-[(1R)-1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine
CID 140622872
1-[2-amino-2-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]propyl]pyrrolidin-2-one
CID 175195792
5,7-difluoro-6-[1-[5-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyrazin-3-yl]ethyl]quinoline
CID 141370291
2-[1-[4-(3,5-difluorophenyl)-8-fluoroquinolin-3-yl]ethyl]isoindole-1,3-dione
CID 67516074
4-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazoline
CID 169231330
7-fluoro-6-[1-(6-isoquinolin-4-yl-2H-triazolo[4,5-b]pyrazin-5-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoline
CID 141456395
4-(2-fluoro-3-propan-2-ylphenyl)-1-methylpyrazole
CID 121383013
N-[(3-fluoro-2-pyridinyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
CID 25013688
4-fluoro-3-(1-methylpyrazol-4-yl)-6-methylsulfanylquinoline
CID 118951932
2-[1-[2-(3-fluorophenyl)-1,5-naphthyridin-3-yl]ethyl]isoindole-1,3-dione
CID 58318641

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione (CID 141370379) is 2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione is CC(c1c(F)cc2ncc(-c3cnn(C)c3)cc2c1F)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione?
The InChIKey is ACNMLPXOTFHOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N4O2/c1-12(29-22(30)15-5-3-4-6-16(15)23(29)31)20-18(24)8-19-17(21(20)25)7-13(9-26-19)14-10-27-28(2)11-14/h3-12H,1-2H3.
What are the key properties of 2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione?
2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione has a molecular weight of 418.40 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 141370379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).