N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3,5-dioxocyclohexane-1-carboxamide

C24H19FN6O4 — CID 123837604

IUPACN-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3,5-dioxocyclohexane-1-carboxamide
SMILESO=C1CC(=O)CC(C(=O)Nc2ccnc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)n2)C1
InChIInChI=1S/C24H19FN6O4/c25-18-4-2-1-3-14(18)13-31-21(19-6-8-35-30-19)12-20(29-31)23-26-7-5-22(27-23)28-24(34)15-9-16(32)11-17(33)10-15/h1-8,12,15H,9-11,13H2,(H,26,27,28,34)
InChIKeyKTRFBCQCTHNLLU-UHFFFAOYSA-N
MW474.45 g/mol
LogP3.06
Rot. Bonds6

About N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3,5-dioxocyclohexane-1-carboxamide

N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3,5-dioxocyclohexane-1-carboxamide (PubChem CID 123837604) has the molecular formula C24H19FN6O4 and a molecular weight of 474.45 g/mol. Its IUPAC name is N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3,5-dioxocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3,5-dioxocyclohexane-1-carboxamide
PubChem CID123837604
Molecular FormulaC24H19FN6O4
Molecular Weight474.45 g/mol
Exact Mass474.15
IUPAC NameN-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3,5-dioxocyclohexane-1-carboxamide
SMILESO=C1CC(=O)CC(C(=O)Nc2ccnc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)n2)C1
InChIInChI=1S/C24H19FN6O4/c25-18-4-2-1-3-14(18)13-31-21(19-6-8-35-30-19)12-20(29-31)23-26-7-5-22(27-23)28-24(34)15-9-16(32)11-17(33)10-15/h1-8,12,15H,9-11,13H2,(H,26,27,28,34)
InChIKeyKTRFBCQCTHNLLU-UHFFFAOYSA-N
XLogP3.06
TPSA132.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypropanamide
CID 123568614
2,2,2-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide
CID 90446268
methyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-oxopropanoate
CID 118962822
N'-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanediamide
CID 118233464
N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylsulfanylpropanamide
CID 144707791
N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-oxo-5-phenylpentanamide
CID 147223769
N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(5-methyl-2,4-dioxo-1-pyridinyl)acetamide
CID 153137165
N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,3-oxazole-5-carboxamide
CID 90446476
2-(benzenesulfonyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide
CID 90446217
3-(dimethylsulfamoyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanamide
CID 147685559
N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,3-thiazole-5-carboxamide
CID 90446462
2-[[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]amino]-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide
CID 129142578

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3,5-dioxocyclohexane-1-carboxamide?
The IUPAC name of N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3,5-dioxocyclohexane-1-carboxamide (CID 123837604) is N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3,5-dioxocyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3,5-dioxocyclohexane-1-carboxamide?
The canonical SMILES for N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3,5-dioxocyclohexane-1-carboxamide is O=C1CC(=O)CC(C(=O)Nc2ccnc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)n2)C1.
What is the InChIKey of N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3,5-dioxocyclohexane-1-carboxamide?
The InChIKey is KTRFBCQCTHNLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O4/c25-18-4-2-1-3-14(18)13-31-21(19-6-8-35-30-19)12-20(29-31)23-26-7-5-22(27-23)28-24(34)15-9-16(32)11-17(33)10-15/h1-8,12,15H,9-11,13H2,(H,26,27,28,34).
What are the key properties of N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3,5-dioxocyclohexane-1-carboxamide?
N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3,5-dioxocyclohexane-1-carboxamide has a molecular weight of 474.45 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3,5-dioxocyclohexane-1-carboxamide is sourced from PubChem (CID 123837604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).