3-[4-(difluoromethylsulfanylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-1,7-dimethylpyrazolo[4,5-c]pyridin-4-amine

C22H20F3N5OS — CID 168945147

IUPAC3-[4-(difluoromethylsulfanylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-1,7-dimethylpyrazolo[4,5-c]pyridin-4-amine
SMILESCc1cnc(N)c2c(-c3ccc(NSC(F)F)c(OCc4ccc(F)cc4)c3)nn(C)c12
InChIInChI=1S/C22H20F3N5OS/c1-12-10-27-21(26)18-19(28-30(2)20(12)18)14-5-8-16(29-32-22(24)25)17(9-14)31-11-13-3-6-15(23)7-4-13/h3-10,22,29H,11H2,1-2H3,(H2,26,27)
InChIKeyQXXQXCBPZWUDGG-UHFFFAOYSA-N
MW459.50 g/mol
LogP5.53
Rot. Bonds7

About 3-[4-(difluoromethylsulfanylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-1,7-dimethylpyrazolo[4,5-c]pyridin-4-amine

3-[4-(difluoromethylsulfanylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-1,7-dimethylpyrazolo[4,5-c]pyridin-4-amine (PubChem CID 168945147) has the molecular formula C22H20F3N5OS and a molecular weight of 459.50 g/mol. Its IUPAC name is 3-[4-(difluoromethylsulfanylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-1,7-dimethylpyrazolo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name3-[4-(difluoromethylsulfanylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-1,7-dimethylpyrazolo[4,5-c]pyridin-4-amine
PubChem CID168945147
Molecular FormulaC22H20F3N5OS
Molecular Weight459.50 g/mol
Exact Mass459.13
IUPAC Name3-[4-(difluoromethylsulfanylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-1,7-dimethylpyrazolo[4,5-c]pyridin-4-amine
SMILESCc1cnc(N)c2c(-c3ccc(NSC(F)F)c(OCc4ccc(F)cc4)c3)nn(C)c12
InChIInChI=1S/C22H20F3N5OS/c1-12-10-27-21(26)18-19(28-30(2)20(12)18)14-5-8-16(29-32-22(24)25)17(9-14)31-11-13-3-6-15(23)7-4-13/h3-10,22,29H,11H2,1-2H3,(H2,26,27)
InChIKeyQXXQXCBPZWUDGG-UHFFFAOYSA-N
XLogP5.53
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 55.53
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

N-[4-amino-3-[4-(ethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]acetamide
CID 168945293
N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(4-fluorophenyl)methoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 168946493
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
N-[4-(4-amino-7-methylfuro[3,2-c]pyridin-3-yl)-2-[(4-fluorophenyl)methoxy]phenyl]-1,1-difluoromethanesulfinamide
CID 168946023
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-7-(4-chlorophenyl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175682986
3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrazin-4-amine
CID 168945253
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-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-(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-1-methyl-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1R)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175682997
N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(4-chloro-3-fluorophenyl)methoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175683007

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethylsulfanylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-1,7-dimethylpyrazolo[4,5-c]pyridin-4-amine?
The IUPAC name of 3-[4-(difluoromethylsulfanylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-1,7-dimethylpyrazolo[4,5-c]pyridin-4-amine (CID 168945147) is 3-[4-(difluoromethylsulfanylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-1,7-dimethylpyrazolo[4,5-c]pyridin-4-amine.
What is the SMILES notation for 3-[4-(difluoromethylsulfanylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-1,7-dimethylpyrazolo[4,5-c]pyridin-4-amine?
The canonical SMILES for 3-[4-(difluoromethylsulfanylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-1,7-dimethylpyrazolo[4,5-c]pyridin-4-amine is Cc1cnc(N)c2c(-c3ccc(NSC(F)F)c(OCc4ccc(F)cc4)c3)nn(C)c12.
What is the InChIKey of 3-[4-(difluoromethylsulfanylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-1,7-dimethylpyrazolo[4,5-c]pyridin-4-amine?
The InChIKey is QXXQXCBPZWUDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5OS/c1-12-10-27-21(26)18-19(28-30(2)20(12)18)14-5-8-16(29-32-22(24)25)17(9-14)31-11-13-3-6-15(23)7-4-13/h3-10,22,29H,11H2,1-2H3,(H2,26,27).
What are the key properties of 3-[4-(difluoromethylsulfanylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-1,7-dimethylpyrazolo[4,5-c]pyridin-4-amine?
3-[4-(difluoromethylsulfanylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-1,7-dimethylpyrazolo[4,5-c]pyridin-4-amine has a molecular weight of 459.50 g/mol, XLogP of 5.53, 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-[(4-fluorophenyl)methoxy]phenyl]-1,7-dimethylpyrazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 168945147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).