ethyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-fluoro-3-methoxyphenoxy]propyl]carbamate

C21H22FN7O4 — CID 130299467

IUPACethyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-fluoro-3-methoxyphenoxy]propyl]carbamate
SMILESCCOC(=O)NCCCOc1cc(F)cc(OC)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C21H22FN7O4/c1-3-32-21(30)24-5-4-6-33-17-8-13(22)7-16(31-2)20(17)15-9-18(29-28-15)27-19-12-25-14(10-23)11-26-19/h7-9,11-12H,3-6H2,1-2H3,(H,24,30)(H2,26,27,28,29)
InChIKeyACYKUOCEYSQCNG-UHFFFAOYSA-N
MW455.45 g/mol
LogP3.14
Rot. Bonds10

About ethyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-fluoro-3-methoxyphenoxy]propyl]carbamate

ethyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-fluoro-3-methoxyphenoxy]propyl]carbamate (PubChem CID 130299467) has the molecular formula C21H22FN7O4 and a molecular weight of 455.45 g/mol. Its IUPAC name is ethyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-fluoro-3-methoxyphenoxy]propyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-fluoro-3-methoxyphenoxy]propyl]carbamate
PubChem CID130299467
Molecular FormulaC21H22FN7O4
Molecular Weight455.45 g/mol
Exact Mass455.17
IUPAC Nameethyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-fluoro-3-methoxyphenoxy]propyl]carbamate
SMILESCCOC(=O)NCCCOc1cc(F)cc(OC)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C21H22FN7O4/c1-3-32-21(30)24-5-4-6-33-17-8-13(22)7-16(31-2)20(17)15-9-18(29-28-15)27-19-12-25-14(10-23)11-26-19/h7-9,11-12H,3-6H2,1-2H3,(H,24,30)(H2,26,27,28,29)
InChIKeyACYKUOCEYSQCNG-UHFFFAOYSA-N
XLogP3.14
TPSA147.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[(2S)-1-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide
CID 177233724
5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 170070430
5-[[5-[3-[(1R,3R)-3-aminocyclopentyl]oxy-5-methoxy-4-pyridinyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 163407467
5-[[5-[4-bromo-2-methoxy-6-[[(2S)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 157270338
tert-butyl N-[(5S)-6-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-5-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 177233736
N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-5-ethynylpyrazin-2-amine
CID 89197637
5-[[5-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 166147807
5-[[5-(6-cyclopentyloxy-2-fluoro-3-methylphenyl)-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 166147771
5-[[5-[6-(3-aminocyclobutyl)oxy-3-fluoro-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 167335230
cyclobutanamine;5-[[5-(3-fluoro-5-hydroxy-2-methyl-4-pyridinyl)-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 171653678
5-[[5-[5-[(1R,2R)-2-aminocyclobutyl]oxy-3-fluoro-2-methyl-4-pyridinyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 174279683
5-[[5-[5-[(1S,2R)-2-aminocyclopentyl]oxy-3-fluoro-2-methyl-4-pyridinyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 171653717

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-fluoro-3-methoxyphenoxy]propyl]carbamate?
The IUPAC name of ethyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-fluoro-3-methoxyphenoxy]propyl]carbamate (CID 130299467) is ethyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-fluoro-3-methoxyphenoxy]propyl]carbamate.
What is the SMILES notation for ethyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-fluoro-3-methoxyphenoxy]propyl]carbamate?
The canonical SMILES for ethyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-fluoro-3-methoxyphenoxy]propyl]carbamate is CCOC(=O)NCCCOc1cc(F)cc(OC)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.
What is the InChIKey of ethyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-fluoro-3-methoxyphenoxy]propyl]carbamate?
The InChIKey is ACYKUOCEYSQCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O4/c1-3-32-21(30)24-5-4-6-33-17-8-13(22)7-16(31-2)20(17)15-9-18(29-28-15)27-19-12-25-14(10-23)11-26-19/h7-9,11-12H,3-6H2,1-2H3,(H,24,30)(H2,26,27,28,29).
What are the key properties of ethyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-fluoro-3-methoxyphenoxy]propyl]carbamate?
ethyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-fluoro-3-methoxyphenoxy]propyl]carbamate has a molecular weight of 455.45 g/mol, XLogP of 3.14, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-fluoro-3-methoxyphenoxy]propyl]carbamate is sourced from PubChem (CID 130299467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).