methyl 4-[[pyrazin-2-yl-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]methyl]benzoate

C22H17F3N6O2 — CID 121314594

IUPACmethyl 4-[[pyrazin-2-yl-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2cnccn2)c2cc(-c3cn[nH]c3C(F)(F)F)ccn2)cc1
InChIInChI=1S/C22H17F3N6O2/c1-33-21(32)15-4-2-14(3-5-15)13-31(19-12-26-8-9-28-19)18-10-16(6-7-27-18)17-11-29-30-20(17)22(23,24)25/h2-12H,13H2,1H3,(H,29,30)
InChIKeyGKLTWFDLAFPHOX-UHFFFAOYSA-N
MW454.41 g/mol
LogP4.41
Rot. Bonds6

About methyl 4-[[pyrazin-2-yl-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]methyl]benzoate

methyl 4-[[pyrazin-2-yl-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]methyl]benzoate (PubChem CID 121314594) has the molecular formula C22H17F3N6O2 and a molecular weight of 454.41 g/mol. Its IUPAC name is methyl 4-[[pyrazin-2-yl-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[pyrazin-2-yl-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]methyl]benzoate
PubChem CID121314594
Molecular FormulaC22H17F3N6O2
Molecular Weight454.41 g/mol
Exact Mass454.14
IUPAC Namemethyl 4-[[pyrazin-2-yl-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2cnccn2)c2cc(-c3cn[nH]c3C(F)(F)F)ccn2)cc1
InChIInChI=1S/C22H17F3N6O2/c1-33-21(32)15-4-2-14(3-5-15)13-31(19-12-26-8-9-28-19)18-10-16(6-7-27-18)17-11-29-30-20(17)22(23,24)25/h2-12H,13H2,1H3,(H,29,30)
InChIKeyGKLTWFDLAFPHOX-UHFFFAOYSA-N
XLogP4.41
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze methyl 4-[[pyrazin-2-yl-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[[4-(6-acetamido-3-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate
CID 121314668
4-[[[4-(furan-3-yl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]-N-methylbenzamide
CID 161274443
methyl 4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzoate
CID 91610562
CID 159724011
CID 159724011
methyl 4-[[pyridin-3-yl(1,3-thiazol-2-yl)amino]methyl]benzoate
CID 90950603
methyl 4-[2-(aminomethyl)-4-pyridinyl]benzoate;2,2,2-trifluoroacetic acid
CID 70025544
methyl 4-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 11623587
methyl 4-[[methyl-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]amino]methyl]benzoate
CID 56915722
methyl 4-[[(2-carbamoyl-4-pyridinyl)-methylamino]methyl]benzoate
CID 133313787
3-fluoro-N-hydroxy-4-[[[4-[6-(methanesulfinamido)-3-pyridinyl]-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzamide
CID 145071771
methyl 4-(2-pyridin-3-ylethyl)benzoate
CID 19419104
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(4-methylphenyl)methyl]sulfamoyl]benzoate
CID 66601329

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[pyrazin-2-yl-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[pyrazin-2-yl-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]methyl]benzoate (CID 121314594) is methyl 4-[[pyrazin-2-yl-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[pyrazin-2-yl-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[pyrazin-2-yl-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]methyl]benzoate is COC(=O)c1ccc(CN(c2cnccn2)c2cc(-c3cn[nH]c3C(F)(F)F)ccn2)cc1.
What is the InChIKey of methyl 4-[[pyrazin-2-yl-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]methyl]benzoate?
The InChIKey is GKLTWFDLAFPHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O2/c1-33-21(32)15-4-2-14(3-5-15)13-31(19-12-26-8-9-28-19)18-10-16(6-7-27-18)17-11-29-30-20(17)22(23,24)25/h2-12H,13H2,1H3,(H,29,30).
What are the key properties of methyl 4-[[pyrazin-2-yl-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]methyl]benzoate?
methyl 4-[[pyrazin-2-yl-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]methyl]benzoate has a molecular weight of 454.41 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[pyrazin-2-yl-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]methyl]benzoate is sourced from PubChem (CID 121314594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).