3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrazin-4-amine

C21H18F3N5OS — CID 168945253

IUPAC3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrazin-4-amine
SMILESCC(Oc1cc(-c2cnn3ccnc(N)c23)ccc1NSC(F)F)c1ccc(F)cc1
InChIInChI=1S/C21H18F3N5OS/c1-12(13-2-5-15(22)6-3-13)30-18-10-14(4-7-17(18)28-31-21(23)24)16-11-27-29-9-8-26-20(25)19(16)29/h2-12,21,28H,1H3,(H2,25,26)
InChIKeyACUKZYYMCBKYAD-UHFFFAOYSA-N
MW445.47 g/mol
LogP5.54
Rot. Bonds7

About 3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrazin-4-amine

3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrazin-4-amine (PubChem CID 168945253) has the molecular formula C21H18F3N5OS and a molecular weight of 445.47 g/mol. Its IUPAC name is 3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrazin-4-amine.

Molecular Properties

Compound Name3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrazin-4-amine
PubChem CID168945253
Molecular FormulaC21H18F3N5OS
Molecular Weight445.47 g/mol
Exact Mass445.12
IUPAC Name3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrazin-4-amine
SMILESCC(Oc1cc(-c2cnn3ccnc(N)c23)ccc1NSC(F)F)c1ccc(F)cc1
InChIInChI=1S/C21H18F3N5OS/c1-12(13-2-5-15(22)6-3-13)30-18-10-14(4-7-17(18)28-31-21(23)24)16-11-27-29-9-8-26-20(25)19(16)29/h2-12,21,28H,1H3,(H2,25,26)
InChIKeyACUKZYYMCBKYAD-UHFFFAOYSA-N
XLogP5.54
TPSA77.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-7-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-4-amine
CID 168946613
5-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-3-(pyrazin-2-ylamino)pyrazole-4-carbaldehyde;methanamine
CID 168945498
N-[4-(4-amino-1-methyl-7-pyridin-4-ylpyrazolo[4,5-c]pyridin-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175682952
N-[4-(4-amino-1-methyl-7-pyridin-3-ylpyrazolo[4,5-c]pyridin-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175682956
N-[4-[4-amino-7-(4-chlorophenyl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175682986
N-[4-[4-amino-1-methyl-7-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 168946093
N-[4-[4-amino-7-(6-methoxy-3-pyridinyl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 168946087
N-[4-[4-amino-7-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 168946212
N-[4-[4-amino-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 168946430
N-[4-[4-amino-1-methyl-7-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 168945218
3-[4-(difluoromethylsulfanylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-1,7-dimethylpyrazolo[4,5-c]pyridin-4-amine
CID 168945147
N-[4-[4-amino-1-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175682966

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrazin-4-amine?
The IUPAC name of 3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrazin-4-amine (CID 168945253) is 3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrazin-4-amine.
What is the SMILES notation for 3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrazin-4-amine?
The canonical SMILES for 3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrazin-4-amine is CC(Oc1cc(-c2cnn3ccnc(N)c23)ccc1NSC(F)F)c1ccc(F)cc1.
What is the InChIKey of 3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrazin-4-amine?
The InChIKey is ACUKZYYMCBKYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5OS/c1-12(13-2-5-15(22)6-3-13)30-18-10-14(4-7-17(18)28-31-21(23)24)16-11-27-29-9-8-26-20(25)19(16)29/h2-12,21,28H,1H3,(H2,25,26).
What are the key properties of 3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrazin-4-amine?
3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrazin-4-amine has a molecular weight of 445.47 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrazin-4-amine is sourced from PubChem (CID 168945253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).