4-[6-amino-5-[1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-5-(methylideneamino)pyrazole-3-carbonitrile

C21H21FN6O — CID 144822780

IUPAC4-[6-amino-5-[1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-5-(methylideneamino)pyrazole-3-carbonitrile
SMILESC=Nc1nn(C)c(C#N)c1-c1cnc(N)c(OC(C)c2cc(F)ccc2CC)c1
InChIInChI=1S/C21H21FN6O/c1-5-13-6-7-15(22)9-16(13)12(2)29-18-8-14(11-26-20(18)24)19-17(10-23)28(4)27-21(19)25-3/h6-9,11-12H,3,5H2,1-2,4H3,(H2,24,26)
InChIKeyISBZHUAHYOVWPR-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.11
Rot. Bonds6

About 4-[6-amino-5-[1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-5-(methylideneamino)pyrazole-3-carbonitrile

4-[6-amino-5-[1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-5-(methylideneamino)pyrazole-3-carbonitrile (PubChem CID 144822780) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is 4-[6-amino-5-[1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-5-(methylideneamino)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-[6-amino-5-[1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-5-(methylideneamino)pyrazole-3-carbonitrile
PubChem CID144822780
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name4-[6-amino-5-[1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-5-(methylideneamino)pyrazole-3-carbonitrile
SMILESC=Nc1nn(C)c(C#N)c1-c1cnc(N)c(OC(C)c2cc(F)ccc2CC)c1
InChIInChI=1S/C21H21FN6O/c1-5-13-6-7-15(22)9-16(13)12(2)29-18-8-14(11-26-20(18)24)19-17(10-23)28(4)27-21(19)25-3/h6-9,11-12H,3,5H2,1-2,4H3,(H2,24,26)
InChIKeyISBZHUAHYOVWPR-UHFFFAOYSA-N
XLogP4.11
TPSA102.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[5-fluoro-2-[3-(methylamino)propyl]phenyl]ethoxy]-3-pyridinyl]-3-ethyl-1-methylpyrazole-5-carbonitrile
CID 123701190
2-[1-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminooxy)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid
CID 123825714
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
3-[[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-methylphenyl]methoxymethyl]-4-bromo-1-methylpyrazole-5-carbonitrile
CID 123381536
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
3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-2-amine
CID 146185139
[2-[1-[[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]oxy]ethyl]-4-fluorophenyl]methanol
CID 158968110
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
1-[[3-[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazin-2-yl]methyl]imidazole-4-carbonitrile
CID 175401159
5-bromo-3-[(1S)-1-(2-chloro-5-fluorophenyl)ethoxy]pyridin-2-amine
CID 129395748
5-bromo-3-[(1R)-1-(2-chloro-5-fluorophenyl)ethoxy]pyridin-2-amine
CID 129395746

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-[1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-5-(methylideneamino)pyrazole-3-carbonitrile?
The IUPAC name of 4-[6-amino-5-[1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-5-(methylideneamino)pyrazole-3-carbonitrile (CID 144822780) is 4-[6-amino-5-[1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-5-(methylideneamino)pyrazole-3-carbonitrile.
What is the SMILES notation for 4-[6-amino-5-[1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-5-(methylideneamino)pyrazole-3-carbonitrile?
The canonical SMILES for 4-[6-amino-5-[1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-5-(methylideneamino)pyrazole-3-carbonitrile is C=Nc1nn(C)c(C#N)c1-c1cnc(N)c(OC(C)c2cc(F)ccc2CC)c1.
What is the InChIKey of 4-[6-amino-5-[1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-5-(methylideneamino)pyrazole-3-carbonitrile?
The InChIKey is ISBZHUAHYOVWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O/c1-5-13-6-7-15(22)9-16(13)12(2)29-18-8-14(11-26-20(18)24)19-17(10-23)28(4)27-21(19)25-3/h6-9,11-12H,3,5H2,1-2,4H3,(H2,24,26).
What are the key properties of 4-[6-amino-5-[1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-5-(methylideneamino)pyrazole-3-carbonitrile?
4-[6-amino-5-[1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-5-(methylideneamino)pyrazole-3-carbonitrile has a molecular weight of 392.44 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-[1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-5-(methylideneamino)pyrazole-3-carbonitrile is sourced from PubChem (CID 144822780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).