N-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide

C21H18F3N5O3S — CID 168945144

IUPACN-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
SMILESC[C@H](Oc1cc(-c2ccnc3n[nH]c(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C21H18F3N5O3S/c1-11(12-2-5-14(22)6-3-12)32-17-10-13(4-7-16(17)29-33(30,31)21(23)24)15-8-9-26-20-18(15)19(25)27-28-20/h2-11,21,29H,1H3,(H3,25,26,27,28)/t11-/m0/s1
InChIKeyAQPZILZKTVSLFB-NSHDSACASA-N
MW477.47 g/mol
LogP4.45
Rot. Bonds7

About N-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide

N-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (PubChem CID 168945144) has the molecular formula C21H18F3N5O3S and a molecular weight of 477.47 g/mol. Its IUPAC name is N-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
PubChem CID168945144
Molecular FormulaC21H18F3N5O3S
Molecular Weight477.47 g/mol
Exact Mass477.11
IUPAC NameN-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
SMILESC[C@H](Oc1cc(-c2ccnc3n[nH]c(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C21H18F3N5O3S/c1-11(12-2-5-14(22)6-3-12)32-17-10-13(4-7-16(17)29-33(30,31)21(23)24)15-8-9-26-20-18(15)19(25)27-28-20/h2-11,21,29H,1H3,(H3,25,26,27,28)/t11-/m0/s1
InChIKeyAQPZILZKTVSLFB-NSHDSACASA-N
XLogP4.45
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?
The IUPAC name of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (CID 168945144) is N-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is C[C@H](Oc1cc(-c2ccnc3n[nH]c(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1.
What is the InChIKey of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?
The InChIKey is AQPZILZKTVSLFB-NSHDSACASA-N. The full InChI is InChI=1S/C21H18F3N5O3S/c1-11(12-2-5-14(22)6-3-12)32-17-10-13(4-7-16(17)29-33(30,31)21(23)24)15-8-9-26-20-18(15)19(25)27-28-20/h2-11,21,29H,1H3,(H3,25,26,27,28)/t11-/m0/s1.
What are the key properties of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide has a molecular weight of 477.47 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 168945144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).