3-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide

C24H21FN6O3 — CID 118172635

IUPAC3-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1nn(CC(=O)Nc2ccc(F)cc2)c(C)c1-c1c(C(N)=O)nc2ccccc2c1C(N)=O
InChIInChI=1S/C24H21FN6O3/c1-12-19(13(2)31(30-12)11-18(32)28-15-9-7-14(25)8-10-15)21-20(23(26)33)16-5-3-4-6-17(16)29-22(21)24(27)34/h3-10H,11H2,1-2H3,(H2,26,33)(H2,27,34)(H,28,32)
InChIKeyVECYYBVBKMJDJA-UHFFFAOYSA-N
MW460.47 g/mol
LogP2.69
Rot. Bonds6

About 3-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide

3-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 118172635) has the molecular formula C24H21FN6O3 and a molecular weight of 460.47 g/mol. Its IUPAC name is 3-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name3-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
PubChem CID118172635
Molecular FormulaC24H21FN6O3
Molecular Weight460.47 g/mol
Exact Mass460.17
IUPAC Name3-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1nn(CC(=O)Nc2ccc(F)cc2)c(C)c1-c1c(C(N)=O)nc2ccccc2c1C(N)=O
InChIInChI=1S/C24H21FN6O3/c1-12-19(13(2)31(30-12)11-18(32)28-15-9-7-14(25)8-10-15)21-20(23(26)33)16-5-3-4-6-17(16)29-22(21)24(27)34/h3-10H,11H2,1-2H3,(H2,26,33)(H2,27,34)(H,28,32)
InChIKeyVECYYBVBKMJDJA-UHFFFAOYSA-N
XLogP2.69
TPSA145.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[2-(4-fluorophenyl)ethyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171836
3-[1-[(4-carbamoylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118172361
3-[1-[(3-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118171268
N-(4-fluorophenyl)-2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]acetamide
CID 43647382
N-(4-fluorophenyl)-2-(2-phenylbenzimidazol-1-yl)acetamide
CID 17032697
3-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172588
3-[1-(1,3-benzoxazol-2-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118172265
3-[5-methyl-1-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171270
3-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
CID 118171509
N-(4-fluorophenyl)-2-[4-[furan-2-ylmethyl(methyl)sulfamoyl]-3,5-dimethylpyrazol-1-yl]acetamide
CID 36660035
3-[1-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171852
3-[1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171668

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
The IUPAC name of 3-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide (CID 118172635) is 3-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide.
What is the SMILES notation for 3-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
The canonical SMILES for 3-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide is Cc1nn(CC(=O)Nc2ccc(F)cc2)c(C)c1-c1c(C(N)=O)nc2ccccc2c1C(N)=O.
What is the InChIKey of 3-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
The InChIKey is VECYYBVBKMJDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3/c1-12-19(13(2)31(30-12)11-18(32)28-15-9-7-14(25)8-10-15)21-20(23(26)33)16-5-3-4-6-17(16)29-22(21)24(27)34/h3-10H,11H2,1-2H3,(H2,26,33)(H2,27,34)(H,28,32).
What are the key properties of 3-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
3-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide has a molecular weight of 460.47 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 118172635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).