[[6-[[3-(2-pyrazol-1-ylethylcarbamoyl)phenyl]methoxy]pyrimidin-4-yl]methylamino] 2,2,2-trifluoroacetate

C20H19F3N6O4 — CID 135200344

IUPAC[[6-[[3-(2-pyrazol-1-ylethylcarbamoyl)phenyl]methoxy]pyrimidin-4-yl]methylamino] 2,2,2-trifluoroacetate
SMILESO=C(NCCn1cccn1)c1cccc(COc2cc(CNOC(=O)C(F)(F)F)ncn2)c1
InChIInChI=1S/C20H19F3N6O4/c21-20(22,23)19(31)33-28-11-16-10-17(26-13-25-16)32-12-14-3-1-4-15(9-14)18(30)24-6-8-29-7-2-5-27-29/h1-5,7,9-10,13,28H,6,8,11-12H2,(H,24,30)
InChIKeyYCWJUYRPVCJTLJ-UHFFFAOYSA-N
MW464.40 g/mol
LogP1.79
Rot. Bonds10

About [[6-[[3-(2-pyrazol-1-ylethylcarbamoyl)phenyl]methoxy]pyrimidin-4-yl]methylamino] 2,2,2-trifluoroacetate

[[6-[[3-(2-pyrazol-1-ylethylcarbamoyl)phenyl]methoxy]pyrimidin-4-yl]methylamino] 2,2,2-trifluoroacetate (PubChem CID 135200344) has the molecular formula C20H19F3N6O4 and a molecular weight of 464.40 g/mol. Its IUPAC name is [[6-[[3-(2-pyrazol-1-ylethylcarbamoyl)phenyl]methoxy]pyrimidin-4-yl]methylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[6-[[3-(2-pyrazol-1-ylethylcarbamoyl)phenyl]methoxy]pyrimidin-4-yl]methylamino] 2,2,2-trifluoroacetate
PubChem CID135200344
Molecular FormulaC20H19F3N6O4
Molecular Weight464.40 g/mol
Exact Mass464.14
IUPAC Name[[6-[[3-(2-pyrazol-1-ylethylcarbamoyl)phenyl]methoxy]pyrimidin-4-yl]methylamino] 2,2,2-trifluoroacetate
SMILESO=C(NCCn1cccn1)c1cccc(COc2cc(CNOC(=O)C(F)(F)F)ncn2)c1
InChIInChI=1S/C20H19F3N6O4/c21-20(22,23)19(31)33-28-11-16-10-17(26-13-25-16)32-12-14-3-1-4-15(9-14)18(30)24-6-8-29-7-2-5-27-29/h1-5,7,9-10,13,28H,6,8,11-12H2,(H,24,30)
InChIKeyYCWJUYRPVCJTLJ-UHFFFAOYSA-N
XLogP1.79
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[6-[[3-(2-pyrazol-1-ylethylcarbamoyl)phenyl]methoxy]pyrimidin-4-yl]methylamino] 2,2,2-trifluoroacetate 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

3-(aminomethyl)-N-(2-pyrazol-1-ylethyl)benzamide
CID 54951124
3-(methoxymethyl)-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37393677
3-[(4-bromophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)benzamide
CID 19332260
3,4-dihydroxy-N-(2-pyrazol-1-ylethyl)benzamide
CID 103956702
N-(2-propoxyethyl)-3-(pyrazol-1-ylmethyl)benzamide
CID 70772428
4-(2-pyrazol-1-ylethylcarbamoyl)pyridine-2-carboxylic acid
CID 113385006
3-pyrazol-1-yl-N-[2-(2-pyrazol-1-ylethoxy)ethyl]benzamide
CID 122246749
N-(2-phenylethyl)-3-(pyrazol-1-ylmethyl)benzamide
CID 35764030
N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19574724
3-[(4-ethoxyphenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19574757
N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(4-tert-butylphenoxy)methyl]benzamide
CID 19282948
3-methyl-N-(3-pyrazol-1-ylpropyl)benzamide
CID 19332230

Frequently Asked Questions

What is the IUPAC name of [[6-[[3-(2-pyrazol-1-ylethylcarbamoyl)phenyl]methoxy]pyrimidin-4-yl]methylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [[6-[[3-(2-pyrazol-1-ylethylcarbamoyl)phenyl]methoxy]pyrimidin-4-yl]methylamino] 2,2,2-trifluoroacetate (CID 135200344) is [[6-[[3-(2-pyrazol-1-ylethylcarbamoyl)phenyl]methoxy]pyrimidin-4-yl]methylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[6-[[3-(2-pyrazol-1-ylethylcarbamoyl)phenyl]methoxy]pyrimidin-4-yl]methylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[6-[[3-(2-pyrazol-1-ylethylcarbamoyl)phenyl]methoxy]pyrimidin-4-yl]methylamino] 2,2,2-trifluoroacetate is O=C(NCCn1cccn1)c1cccc(COc2cc(CNOC(=O)C(F)(F)F)ncn2)c1.
What is the InChIKey of [[6-[[3-(2-pyrazol-1-ylethylcarbamoyl)phenyl]methoxy]pyrimidin-4-yl]methylamino] 2,2,2-trifluoroacetate?
The InChIKey is YCWJUYRPVCJTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O4/c21-20(22,23)19(31)33-28-11-16-10-17(26-13-25-16)32-12-14-3-1-4-15(9-14)18(30)24-6-8-29-7-2-5-27-29/h1-5,7,9-10,13,28H,6,8,11-12H2,(H,24,30).
What are the key properties of [[6-[[3-(2-pyrazol-1-ylethylcarbamoyl)phenyl]methoxy]pyrimidin-4-yl]methylamino] 2,2,2-trifluoroacetate?
[[6-[[3-(2-pyrazol-1-ylethylcarbamoyl)phenyl]methoxy]pyrimidin-4-yl]methylamino] 2,2,2-trifluoroacetate has a molecular weight of 464.40 g/mol, XLogP of 1.79, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-[[3-(2-pyrazol-1-ylethylcarbamoyl)phenyl]methoxy]pyrimidin-4-yl]methylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 135200344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).