2-amino-5-[3-[4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile

C21H20F3N5O3 — CID 178039714

IUPAC2-amino-5-[3-[4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile
SMILESCN1CCN(C(=O)c2cccc(-c3cnc(N)c(C#N)c3)c2)C(CCOC(F)(F)F)C1=O
InChIInChI=1S/C21H20F3N5O3/c1-28-6-7-29(17(20(28)31)5-8-32-21(22,23)24)19(30)14-4-2-3-13(9-14)16-10-15(11-25)18(26)27-12-16/h2-4,9-10,12,17H,5-8H2,1H3,(H2,26,27)
InChIKeyNOZXGIIJPJWCNA-UHFFFAOYSA-N
MW447.42 g/mol
LogP2.41
Rot. Bonds5

About 2-amino-5-[3-[4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile

2-amino-5-[3-[4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile (PubChem CID 178039714) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is 2-amino-5-[3-[4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-[3-[4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile
PubChem CID178039714
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Name2-amino-5-[3-[4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile
SMILESCN1CCN(C(=O)c2cccc(-c3cnc(N)c(C#N)c3)c2)C(CCOC(F)(F)F)C1=O
InChIInChI=1S/C21H20F3N5O3/c1-28-6-7-29(17(20(28)31)5-8-32-21(22,23)24)19(30)14-4-2-3-13(9-14)16-10-15(11-25)18(26)27-12-16/h2-4,9-10,12,17H,5-8H2,1H3,(H2,26,27)
InChIKeyNOZXGIIJPJWCNA-UHFFFAOYSA-N
XLogP2.41
TPSA112.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(6-amino-5-ethynyl-3-pyridinyl)benzoyl]-1-methyl-3-propylpiperazin-2-one
CID 178039903
4-[3-(6-amino-5-methyl-3-pyridinyl)benzoyl]-1-methyl-3-(2-methylpropyl)piperazin-2-one
CID 178039942
3-amino-5-[3-[4-methyl-2-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]phenyl]pyrazine-2-carbonitrile
CID 178039819
4-[3-(5-aminopyrazin-2-yl)benzoyl]-1-methyl-3-propylpiperazin-2-one
CID 178039818
3-(6-amino-5-chloro-3-pyridinyl)-N-[2-[6-[1-[3-(6-amino-5-chloro-3-pyridinyl)benzoyl]-4-methyl-3-oxopiperazin-2-yl]hexylamino]ethyl]benzamide
CID 178039845
3-butyl-1-methyl-4-(3-pyrimidin-2-ylbenzoyl)piperazin-2-one
CID 118774662
3-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)benzonitrile
CID 70741313
3-amino-6-[3-[4-ethyl-2-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]phenyl]pyrazine-2-carbonitrile
CID 178039776
tert-butyl 4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carboxylate
CID 178039623
4-(3H-benzimidazole-5-carbonyl)-3-butyl-1-methylpiperazin-2-one
CID 70756865
(3S)-3-butyl-1-methyl-4-(quinoxaline-6-carbonyl)piperazin-2-one
CID 96571377
2-(1-benzoyl-4-methyl-3-oxopiperazin-2-yl)acetic acid
CID 110284310

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-[4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-5-[3-[4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile (CID 178039714) is 2-amino-5-[3-[4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-5-[3-[4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-5-[3-[4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile is CN1CCN(C(=O)c2cccc(-c3cnc(N)c(C#N)c3)c2)C(CCOC(F)(F)F)C1=O.
What is the InChIKey of 2-amino-5-[3-[4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile?
The InChIKey is NOZXGIIJPJWCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-28-6-7-29(17(20(28)31)5-8-32-21(22,23)24)19(30)14-4-2-3-13(9-14)16-10-15(11-25)18(26)27-12-16/h2-4,9-10,12,17H,5-8H2,1H3,(H2,26,27).
What are the key properties of 2-amino-5-[3-[4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile?
2-amino-5-[3-[4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile has a molecular weight of 447.42 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-[4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 178039714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).