[(2R)-2-amino-1-[[6-(3-methoxy-4-methylphenoxy)-2-pyridinyl]amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate

C19H20F3N3O5 — CID 162769495

IUPAC[(2R)-2-amino-1-[[6-(3-methoxy-4-methylphenoxy)-2-pyridinyl]amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate
SMILESCC[C@@](N)(OC(=O)C(F)(F)F)C(=O)Nc1cccc(Oc2ccc(C)c(OC)c2)n1
InChIInChI=1S/C19H20F3N3O5/c1-4-18(23,30-17(27)19(20,21)22)16(26)25-14-6-5-7-15(24-14)29-12-9-8-11(2)13(10-12)28-3/h5-10H,4,23H2,1-3H3,(H,24,25,26)/t18-/m1/s1
InChIKeyPIWAGFXPEAEZDH-GOSISDBHSA-N
MW427.38 g/mol
LogP3.30
Rot. Bonds7

About [(2R)-2-amino-1-[[6-(3-methoxy-4-methylphenoxy)-2-pyridinyl]amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate

[(2R)-2-amino-1-[[6-(3-methoxy-4-methylphenoxy)-2-pyridinyl]amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 162769495) has the molecular formula C19H20F3N3O5 and a molecular weight of 427.38 g/mol. Its IUPAC name is [(2R)-2-amino-1-[[6-(3-methoxy-4-methylphenoxy)-2-pyridinyl]amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R)-2-amino-1-[[6-(3-methoxy-4-methylphenoxy)-2-pyridinyl]amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate
PubChem CID162769495
Molecular FormulaC19H20F3N3O5
Molecular Weight427.38 g/mol
Exact Mass427.14
IUPAC Name[(2R)-2-amino-1-[[6-(3-methoxy-4-methylphenoxy)-2-pyridinyl]amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate
SMILESCC[C@@](N)(OC(=O)C(F)(F)F)C(=O)Nc1cccc(Oc2ccc(C)c(OC)c2)n1
InChIInChI=1S/C19H20F3N3O5/c1-4-18(23,30-17(27)19(20,21)22)16(26)25-14-6-5-7-15(24-14)29-12-9-8-11(2)13(10-12)28-3/h5-10H,4,23H2,1-3H3,(H,24,25,26)/t18-/m1/s1
InChIKeyPIWAGFXPEAEZDH-GOSISDBHSA-N
XLogP3.30
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-[6-(3-methoxy-4-methylphenoxy)-2-pyridinyl]butanamide;2,2,2-trifluoroacetic acid
CID 146264526
(2S)-2-amino-N-[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]-2-methylbutanamide
CID 67235584
tert-butyl N-[1-[[4-(3-methoxy-4-methylphenoxy)pyrimidin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 146289834
2-amino-N-[4-(3-methoxy-4-methylphenoxy)pyrimidin-2-yl]acetamide
CID 146290688
(2R)-2-amino-N-[4-(3-methoxy-4-methylphenoxy)-2-pyridinyl]butanamide
CID 146264472
(5R)-5-ethyl-3-[6-(3-methoxy-4-methylphenoxy)-2-pyridinyl]-5-methylimidazolidine-2,4-dione
CID 146264452
2-(3-methoxy-4-methylphenoxy)pyridine
CID 118928199
6-(3-methylphenoxy)-N-propylpyridin-2-amine
CID 80869779
1-(2,4-dimethoxyphenyl)-3-(6-methyl-2-pyridinyl)urea
CID 769338
(2R)-2-amino-N-[4-(3-methoxy-4-methylphenoxy)phenyl]propanamide
CID 67235119
[(2R)-1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl]carbamic acid
CID 67235867
1-(1-hydroxy-2-methylpropan-2-yl)-3-(6-phenoxy-2-pyridinyl)urea
CID 167851183

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-1-[[6-(3-methoxy-4-methylphenoxy)-2-pyridinyl]amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2R)-2-amino-1-[[6-(3-methoxy-4-methylphenoxy)-2-pyridinyl]amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate (CID 162769495) is [(2R)-2-amino-1-[[6-(3-methoxy-4-methylphenoxy)-2-pyridinyl]amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R)-2-amino-1-[[6-(3-methoxy-4-methylphenoxy)-2-pyridinyl]amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R)-2-amino-1-[[6-(3-methoxy-4-methylphenoxy)-2-pyridinyl]amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate is CC[C@@](N)(OC(=O)C(F)(F)F)C(=O)Nc1cccc(Oc2ccc(C)c(OC)c2)n1.
What is the InChIKey of [(2R)-2-amino-1-[[6-(3-methoxy-4-methylphenoxy)-2-pyridinyl]amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is PIWAGFXPEAEZDH-GOSISDBHSA-N. The full InChI is InChI=1S/C19H20F3N3O5/c1-4-18(23,30-17(27)19(20,21)22)16(26)25-14-6-5-7-15(24-14)29-12-9-8-11(2)13(10-12)28-3/h5-10H,4,23H2,1-3H3,(H,24,25,26)/t18-/m1/s1.
What are the key properties of [(2R)-2-amino-1-[[6-(3-methoxy-4-methylphenoxy)-2-pyridinyl]amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate?
[(2R)-2-amino-1-[[6-(3-methoxy-4-methylphenoxy)-2-pyridinyl]amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 427.38 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-1-[[6-(3-methoxy-4-methylphenoxy)-2-pyridinyl]amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 162769495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).