S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate

C23H24FN5O2S — CID 157326571

IUPACS-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate
SMILESCCc1ccc(F)cc1[C@@H](C)Oc1cc(-c2c(CSC(C)=O)nn(C)c2C#N)cnc1N
InChIInChI=1S/C23H24FN5O2S/c1-5-15-6-7-17(24)9-18(15)13(2)31-21-8-16(11-27-23(21)26)22-19(12-32-14(3)30)28-29(4)20(22)10-25/h6-9,11,13H,5,12H2,1-4H3,(H2,26,27)/t13-/m1/s1
InChIKeyGKYHXZGTSUTFPH-CYBMUJFWSA-N
MW453.54 g/mol
LogP4.56
Rot. Bonds7

About S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate

S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate (PubChem CID 157326571) has the molecular formula C23H24FN5O2S and a molecular weight of 453.54 g/mol. Its IUPAC name is S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate
PubChem CID157326571
Molecular FormulaC23H24FN5O2S
Molecular Weight453.54 g/mol
Exact Mass453.16
IUPAC NameS-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate
SMILESCCc1ccc(F)cc1[C@@H](C)Oc1cc(-c2c(CSC(C)=O)nn(C)c2C#N)cnc1N
InChIInChI=1S/C23H24FN5O2S/c1-5-15-6-7-17(24)9-18(15)13(2)31-21-8-16(11-27-23(21)26)22-19(12-32-14(3)30)28-29(4)20(22)10-25/h6-9,11,13H,5,12H2,1-4H3,(H2,26,27)/t13-/m1/s1
InChIKeyGKYHXZGTSUTFPH-CYBMUJFWSA-N
XLogP4.56
TPSA106.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[6-amino-5-[1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-5-(methylideneamino)pyrazole-3-carbonitrile
CID 144822780
4-[6-amino-5-[1-[5-fluoro-2-[3-(methylamino)propyl]phenyl]ethoxy]-3-pyridinyl]-3-ethyl-1-methylpyrazole-5-carbonitrile
CID 123701190
4-[6-amino-5-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]-3-pyridinyl]-3-[(2-bromoaziridin-1-yl)methyl]-1-methylpyrazole-5-carbonitrile
CID 118003153
2-[1-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminooxy)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid
CID 123825714
3-[[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-methylphenyl]methoxymethyl]-4-bromo-1-methylpyrazole-5-carbonitrile
CID 123381536
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
methyl 3-[1-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-2-ethenylpenta-2,4-dienoate
CID 123356217
[2-[1-[[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]oxy]ethyl]-4-fluorophenyl]methanol
CID 158968110
3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-2-amine
CID 146185139
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
sodium;(19R)-22-amino-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;4-[6-amino-5-[(1R)-1-[5-fluoro-2-(3-oxo-1H-pyrazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-5-bromo-2-methylpyrazole-3-carbonitrile;hydride
CID 162171924
5-(1-butan-2-ylpyrazol-3-yl)-3-(difluoromethoxy)pyridin-2-amine
CID 123584834

Frequently Asked Questions

What is the IUPAC name of S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate (CID 157326571) is S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate is CCc1ccc(F)cc1[C@@H](C)Oc1cc(-c2c(CSC(C)=O)nn(C)c2C#N)cnc1N.
What is the InChIKey of S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate?
The InChIKey is GKYHXZGTSUTFPH-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H24FN5O2S/c1-5-15-6-7-17(24)9-18(15)13(2)31-21-8-16(11-27-23(21)26)22-19(12-32-14(3)30)28-29(4)20(22)10-25/h6-9,11,13H,5,12H2,1-4H3,(H2,26,27)/t13-/m1/s1.
What are the key properties of S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate?
S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate has a molecular weight of 453.54 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate is sourced from PubChem (CID 157326571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).