[2-pyrazol-1-yl-5-(1-pyridin-4-ylethylcarbamoyl)pyrimidin-4-yl] 2,2,2-trifluoroacetate

C17H13F3N6O3 — CID 69076927

IUPAC[2-pyrazol-1-yl-5-(1-pyridin-4-ylethylcarbamoyl)pyrimidin-4-yl] 2,2,2-trifluoroacetate
SMILESCC(NC(=O)c1cnc(-n2cccn2)nc1OC(=O)C(F)(F)F)c1ccncc1
InChIInChI=1S/C17H13F3N6O3/c1-10(11-3-6-21-7-4-11)24-13(27)12-9-22-16(26-8-2-5-23-26)25-14(12)29-15(28)17(18,19)20/h2-10H,1H3,(H,24,27)
InChIKeyUOKCIIKGTJDYOS-UHFFFAOYSA-N
MW406.32 g/mol
LogP2.02
Rot. Bonds5

About [2-pyrazol-1-yl-5-(1-pyridin-4-ylethylcarbamoyl)pyrimidin-4-yl] 2,2,2-trifluoroacetate

[2-pyrazol-1-yl-5-(1-pyridin-4-ylethylcarbamoyl)pyrimidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 69076927) has the molecular formula C17H13F3N6O3 and a molecular weight of 406.32 g/mol. Its IUPAC name is [2-pyrazol-1-yl-5-(1-pyridin-4-ylethylcarbamoyl)pyrimidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-pyrazol-1-yl-5-(1-pyridin-4-ylethylcarbamoyl)pyrimidin-4-yl] 2,2,2-trifluoroacetate
PubChem CID69076927
Molecular FormulaC17H13F3N6O3
Molecular Weight406.32 g/mol
Exact Mass406.10
IUPAC Name[2-pyrazol-1-yl-5-(1-pyridin-4-ylethylcarbamoyl)pyrimidin-4-yl] 2,2,2-trifluoroacetate
SMILESCC(NC(=O)c1cnc(-n2cccn2)nc1OC(=O)C(F)(F)F)c1ccncc1
InChIInChI=1S/C17H13F3N6O3/c1-10(11-3-6-21-7-4-11)24-13(27)12-9-22-16(26-8-2-5-23-26)25-14(12)29-15(28)17(18,19)20/h2-10H,1H3,(H,24,27)
InChIKeyUOKCIIKGTJDYOS-UHFFFAOYSA-N
XLogP2.02
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-pyrazol-1-yl-5-(1-pyridin-4-ylethylcarbamoyl)pyrimidin-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-pyrazol-1-yl-5-(1-pyridin-4-ylethylcarbamoyl)pyrimidin-4-yl] 2,2,2-trifluoroacetate (CID 69076927) is [2-pyrazol-1-yl-5-(1-pyridin-4-ylethylcarbamoyl)pyrimidin-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-pyrazol-1-yl-5-(1-pyridin-4-ylethylcarbamoyl)pyrimidin-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-pyrazol-1-yl-5-(1-pyridin-4-ylethylcarbamoyl)pyrimidin-4-yl] 2,2,2-trifluoroacetate is CC(NC(=O)c1cnc(-n2cccn2)nc1OC(=O)C(F)(F)F)c1ccncc1.
What is the InChIKey of [2-pyrazol-1-yl-5-(1-pyridin-4-ylethylcarbamoyl)pyrimidin-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is UOKCIIKGTJDYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6O3/c1-10(11-3-6-21-7-4-11)24-13(27)12-9-22-16(26-8-2-5-23-26)25-14(12)29-15(28)17(18,19)20/h2-10H,1H3,(H,24,27).
What are the key properties of [2-pyrazol-1-yl-5-(1-pyridin-4-ylethylcarbamoyl)pyrimidin-4-yl] 2,2,2-trifluoroacetate?
[2-pyrazol-1-yl-5-(1-pyridin-4-ylethylcarbamoyl)pyrimidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 406.32 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-pyrazol-1-yl-5-(1-pyridin-4-ylethylcarbamoyl)pyrimidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69076927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).