6-[2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one

C31H33FN4O3 — CID 21075659

IUPAC6-[2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one
SMILESCCC(C)c1nn(-c2ccnc(Nc3ccccc3)c2)c(-c2ccc(F)cc2)c1CCC1CC(O)CC(=O)O1
InChIInChI=1S/C31H33FN4O3/c1-3-20(2)30-27(14-13-26-18-25(37)19-29(38)39-26)31(21-9-11-22(32)12-10-21)36(35-30)24-15-16-33-28(17-24)34-23-7-5-4-6-8-23/h4-12,15-17,20,25-26,37H,3,13-14,18-19H2,1-2H3,(H,33,34)
InChIKeySAUGDOQTDOQBQF-UHFFFAOYSA-N
MW528.63 g/mol
LogP6.33
Rot. Bonds9

About 6-[2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one

6-[2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one (PubChem CID 21075659) has the molecular formula C31H33FN4O3 and a molecular weight of 528.63 g/mol. Its IUPAC name is 6-[2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name6-[2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one
PubChem CID21075659
Molecular FormulaC31H33FN4O3
Molecular Weight528.63 g/mol
Exact Mass528.25
IUPAC Name6-[2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one
SMILESCCC(C)c1nn(-c2ccnc(Nc3ccccc3)c2)c(-c2ccc(F)cc2)c1CCC1CC(O)CC(=O)O1
InChIInChI=1S/C31H33FN4O3/c1-3-20(2)30-27(14-13-26-18-25(37)19-29(38)39-26)31(21-9-11-22(32)12-10-21)36(35-30)24-15-16-33-28(17-24)34-23-7-5-4-6-8-23/h4-12,15-17,20,25-26,37H,3,13-14,18-19H2,1-2H3,(H,33,34)
InChIKeySAUGDOQTDOQBQF-UHFFFAOYSA-N
XLogP6.33
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,5R)-7-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]-3,5-dihydroxyheptanoic acid
CID 69264956
ethyl 2-[(4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 58782264
6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-(1H-pyrrol-2-yl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one
CID 19900510
(4S,6S)-6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-(1H-pyrrol-2-yl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one
CID 70363543
6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-thiophen-2-ylpyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one
CID 19900526
ethyl 2-[(4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-5-butan-2-yl-3-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 58782246
4-hydroxy-6-[2-(2-methyl-4-phenyl-3-pyridinyl)ethyl]oxan-2-one
CID 14652685
(4R,6R)-6-[2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 70971242
(4R,6R)-6-[2-[3,4-diethyl-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 54066102
(4S,6S)-6-[2-[2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 71025930
(4R,6R)-6-[2-[4-bromo-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 151790260
1-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-4-propan-2-ylpyrazole-3-carboxylic acid
CID 68800563

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one?
The IUPAC name of 6-[2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one (CID 21075659) is 6-[2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for 6-[2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for 6-[2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one is CCC(C)c1nn(-c2ccnc(Nc3ccccc3)c2)c(-c2ccc(F)cc2)c1CCC1CC(O)CC(=O)O1.
What is the InChIKey of 6-[2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one?
The InChIKey is SAUGDOQTDOQBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O3/c1-3-20(2)30-27(14-13-26-18-25(37)19-29(38)39-26)31(21-9-11-22(32)12-10-21)36(35-30)24-15-16-33-28(17-24)34-23-7-5-4-6-8-23/h4-12,15-17,20,25-26,37H,3,13-14,18-19H2,1-2H3,(H,33,34).
What are the key properties of 6-[2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one?
6-[2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one has a molecular weight of 528.63 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 21075659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).