methyl 2-[1-[3-amino-6-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate

C21H22FN7O3 — CID 123453476

IUPACmethyl 2-[1-[3-amino-6-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate
SMILESCNCc1c(-c2cnc(N)c(OC(C)c3cc(F)ccc3C(=O)OC)n2)c(C#N)nn1C
InChIInChI=1S/C21H22FN7O3/c1-11(14-7-12(22)5-6-13(14)21(30)31-4)32-20-19(24)26-9-16(27-20)18-15(8-23)28-29(3)17(18)10-25-2/h5-7,9,11,25H,10H2,1-4H3,(H2,24,26)
InChIKeyRHJZMFDIIMNVCM-UHFFFAOYSA-N
MW439.45 g/mol
LogP2.12
Rot. Bonds7

About methyl 2-[1-[3-amino-6-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate

methyl 2-[1-[3-amino-6-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate (PubChem CID 123453476) has the molecular formula C21H22FN7O3 and a molecular weight of 439.45 g/mol. Its IUPAC name is methyl 2-[1-[3-amino-6-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[1-[3-amino-6-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate
PubChem CID123453476
Molecular FormulaC21H22FN7O3
Molecular Weight439.45 g/mol
Exact Mass439.18
IUPAC Namemethyl 2-[1-[3-amino-6-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate
SMILESCNCc1c(-c2cnc(N)c(OC(C)c3cc(F)ccc3C(=O)OC)n2)c(C#N)nn1C
InChIInChI=1S/C21H22FN7O3/c1-11(14-7-12(22)5-6-13(14)21(30)31-4)32-20-19(24)26-9-16(27-20)18-15(8-23)28-29(3)17(18)10-25-2/h5-7,9,11,25H,10H2,1-4H3,(H2,24,26)
InChIKeyRHJZMFDIIMNVCM-UHFFFAOYSA-N
XLogP2.12
TPSA140.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[1-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminooxy)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid
CID 123825714
methyl 2-[1-[3-amino-6-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]pyridazin-4-yl]propan-2-yl]-4-fluorobenzoate
CID 90139600
2-[(1R)-1-[(2-amino-5-methyl-3-pyridinyl)oxy]ethyl]-N-[[5-cyano-1-(trideuteriomethyl)pyrazol-3-yl]methyl]-4-fluoro-N-methylbenzamide
CID 163416145
S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate
CID 157326571
4-[6-amino-5-[1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-5-(methylideneamino)pyrazole-3-carbonitrile
CID 144822780
methyl 2-[(1R)-1-[(2-amino-3-pyridinyl)oxy]propyl]-4-fluorobenzoate
CID 129390721
methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160668295
5-[1-[3-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]ethenyl]-1-methylpyrazole-3-carbonitrile
CID 178128933
methyl 4-[[[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-hydroxymethyl]amino]-2-fluorobenzoate
CID 166696524
methyl 2-[butan-2-yl(ethyl)sulfamoyl]-4-fluorobenzoate
CID 102919416
N-[[5-cyano-1-(trideuteriomethyl)pyrazol-3-yl]methyl]-2-[(1R)-1-[[2-(dimethylamino)-5-methyl-3-pyridinyl]oxy]ethyl]-4-fluoro-N-methylbenzamide
CID 163947751
2-[(1R)-1-[[5-bromo-2-(diacetylamino)-3-pyridinyl]oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide
CID 134950184

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3-amino-6-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate?
The IUPAC name of methyl 2-[1-[3-amino-6-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate (CID 123453476) is methyl 2-[1-[3-amino-6-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[1-[3-amino-6-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[1-[3-amino-6-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate is CNCc1c(-c2cnc(N)c(OC(C)c3cc(F)ccc3C(=O)OC)n2)c(C#N)nn1C.
What is the InChIKey of methyl 2-[1-[3-amino-6-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate?
The InChIKey is RHJZMFDIIMNVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O3/c1-11(14-7-12(22)5-6-13(14)21(30)31-4)32-20-19(24)26-9-16(27-20)18-15(8-23)28-29(3)17(18)10-25-2/h5-7,9,11,25H,10H2,1-4H3,(H2,24,26).
What are the key properties of methyl 2-[1-[3-amino-6-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate?
methyl 2-[1-[3-amino-6-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate has a molecular weight of 439.45 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3-amino-6-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate is sourced from PubChem (CID 123453476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).