1-(4-fluorophenyl)-5-oxo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]pyrrolidine-3-carboxamide

C28H21FN6O3S — CID 136605523

IUPAC1-(4-fluorophenyl)-5-oxo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1cc(-c2cccs2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1)C1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C28H21FN6O3S/c29-19-8-10-20(11-9-19)34-16-18(13-26(34)37)27(38)31-24-14-22(23-7-4-12-39-23)33-35(24)28-30-21(15-25(36)32-28)17-5-2-1-3-6-17/h1-12,14-15,18H,13,16H2,(H,31,38)(H,30,32,36)
InChIKeyCOCSDQGJMWVQHU-UHFFFAOYSA-N
MW540.58 g/mol
LogP4.48
Rot. Bonds6

About 1-(4-fluorophenyl)-5-oxo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]pyrrolidine-3-carboxamide

1-(4-fluorophenyl)-5-oxo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]pyrrolidine-3-carboxamide (PubChem CID 136605523) has the molecular formula C28H21FN6O3S and a molecular weight of 540.58 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-oxo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-oxo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]pyrrolidine-3-carboxamide
PubChem CID136605523
Molecular FormulaC28H21FN6O3S
Molecular Weight540.58 g/mol
Exact Mass540.14
IUPAC Name1-(4-fluorophenyl)-5-oxo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1cc(-c2cccs2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1)C1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C28H21FN6O3S/c29-19-8-10-20(11-9-19)34-16-18(13-26(34)37)27(38)31-24-14-22(23-7-4-12-39-23)33-35(24)28-30-21(15-25(36)32-28)17-5-2-1-3-6-17/h1-12,14-15,18H,13,16H2,(H,31,38)(H,30,32,36)
InChIKeyCOCSDQGJMWVQHU-UHFFFAOYSA-N
XLogP4.48
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.58
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,4-dimethylphenyl)-N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide
CID 136615299
N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 136605660
N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-thiophen-2-ylacetamide
CID 136605503
N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]cyclobutanecarboxamide
CID 136636644
(3S)-1-(4-fluorophenyl)-N-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 25281799
3,4,5-triethoxy-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136605444
4-fluoro-N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]benzamide
CID 136615228
2-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-phenyl-1H-pyrimidin-6-one
CID 168704019
(3S)-1-(4-methylphenyl)-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 2218521
(3S)-1-(4-fluorophenyl)-5-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide
CID 93017466
N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 136604527
N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 136604309

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-oxo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-5-oxo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]pyrrolidine-3-carboxamide (CID 136605523) is 1-(4-fluorophenyl)-5-oxo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-5-oxo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-5-oxo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]pyrrolidine-3-carboxamide is O=C(Nc1cc(-c2cccs2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1)C1CC(=O)N(c2ccc(F)cc2)C1.
What is the InChIKey of 1-(4-fluorophenyl)-5-oxo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]pyrrolidine-3-carboxamide?
The InChIKey is COCSDQGJMWVQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN6O3S/c29-19-8-10-20(11-9-19)34-16-18(13-26(34)37)27(38)31-24-14-22(23-7-4-12-39-23)33-35(24)28-30-21(15-25(36)32-28)17-5-2-1-3-6-17/h1-12,14-15,18H,13,16H2,(H,31,38)(H,30,32,36).
What are the key properties of 1-(4-fluorophenyl)-5-oxo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]pyrrolidine-3-carboxamide?
1-(4-fluorophenyl)-5-oxo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 540.58 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-oxo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 136605523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).