2-[1-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminooxy)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid

C20H19FN6O4 — CID 123825714

IUPAC2-[1-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminooxy)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid
SMILESCNOc1nn(C)c(C#N)c1-c1cnc(N)c(OC(C)c2cc(F)ccc2C(=O)O)c1
InChIInChI=1S/C20H19FN6O4/c1-10(14-7-12(21)4-5-13(14)20(28)29)30-16-6-11(9-25-18(16)23)17-15(8-22)27(3)26-19(17)31-24-2/h4-7,9-10,24H,1-3H3,(H2,23,25)(H,28,29)
InChIKeyFBYMCEKCHSXDKJ-UHFFFAOYSA-N
MW426.41 g/mol
LogP2.43
Rot. Bonds7

About 2-[1-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminooxy)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid

2-[1-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminooxy)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid (PubChem CID 123825714) has the molecular formula C20H19FN6O4 and a molecular weight of 426.41 g/mol. Its IUPAC name is 2-[1-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminooxy)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[1-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminooxy)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid
PubChem CID123825714
Molecular FormulaC20H19FN6O4
Molecular Weight426.41 g/mol
Exact Mass426.15
IUPAC Name2-[1-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminooxy)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid
SMILESCNOc1nn(C)c(C#N)c1-c1cnc(N)c(OC(C)c2cc(F)ccc2C(=O)O)c1
InChIInChI=1S/C20H19FN6O4/c1-10(14-7-12(21)4-5-13(14)20(28)29)30-16-6-11(9-25-18(16)23)17-15(8-22)27(3)26-19(17)31-24-2/h4-7,9-10,24H,1-3H3,(H2,23,25)(H,28,29)
InChIKeyFBYMCEKCHSXDKJ-UHFFFAOYSA-N
XLogP2.43
TPSA148.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
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-[6-methyl-2-(methylaminomethyl)imidazo[1,2-a]pyrimidin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid
CID 123947019
methyl 2-[1-[3-amino-6-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate
CID 123453476
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
2-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[(1R)-1-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;deuterioethane;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde;hydrochloride
CID 162246250
3-[[2-[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-5-carbonitrile
CID 164719260
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminooxy)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[1-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminooxy)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid (CID 123825714) is 2-[1-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminooxy)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[1-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminooxy)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[1-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminooxy)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid is CNOc1nn(C)c(C#N)c1-c1cnc(N)c(OC(C)c2cc(F)ccc2C(=O)O)c1.
What is the InChIKey of 2-[1-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminooxy)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid?
The InChIKey is FBYMCEKCHSXDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O4/c1-10(14-7-12(21)4-5-13(14)20(28)29)30-16-6-11(9-25-18(16)23)17-15(8-22)27(3)26-19(17)31-24-2/h4-7,9-10,24H,1-3H3,(H2,23,25)(H,28,29).
What are the key properties of 2-[1-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminooxy)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid?
2-[1-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminooxy)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid has a molecular weight of 426.41 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminooxy)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid is sourced from PubChem (CID 123825714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).