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

C28H26F3N7O4S — CID 175682966

IUPACN-[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
SMILESC[C@H](Oc1cc(-c2nn(C)c3c(-c4cnn(C5COC5)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C28H26F3N7O4S/c1-15(16-3-6-19(29)7-4-16)42-23-9-17(5-8-22(23)36-43(39,40)28(30)31)25-24-26(37(2)35-25)21(11-33-27(24)32)18-10-34-38(12-18)20-13-41-14-20/h3-12,15,20,28,36H,13-14H2,1-2H3,(H2,32,33)/t15-/m0/s1
InChIKeySUQYXJYVHRENCZ-HNNXBMFYSA-N
MW613.62 g/mol
LogP4.90
Rot. Bonds9

About 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

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 (PubChem CID 175682966) has the molecular formula C28H26F3N7O4S and a molecular weight of 613.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID175682966
Molecular FormulaC28H26F3N7O4S
Molecular Weight613.62 g/mol
Exact Mass613.17
IUPAC NameN-[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
SMILESC[C@H](Oc1cc(-c2nn(C)c3c(-c4cnn(C5COC5)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C28H26F3N7O4S/c1-15(16-3-6-19(29)7-4-16)42-23-9-17(5-8-22(23)36-43(39,40)28(30)31)25-24-26(37(2)35-25)21(11-33-27(24)32)18-10-34-38(12-18)20-13-41-14-20/h3-12,15,20,28,36H,13-14H2,1-2H3,(H2,32,33)/t15-/m0/s1
InChIKeySUQYXJYVHRENCZ-HNNXBMFYSA-N
XLogP4.90
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.62
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[4-[4-amino-7-[1-[3-(dimethylamino)cyclopentyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175683022
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-(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-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-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(4-fluorophenyl)methoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 168946493
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-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-[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-7-[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-benzofuran-6-carbonyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 170002928
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
CID 168946577
CID 168946577

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](Oc1cc(-c2nn(C)c3c(-c4cnn(C5COC5)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is SUQYXJYVHRENCZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H26F3N7O4S/c1-15(16-3-6-19(29)7-4-16)42-23-9-17(5-8-22(23)36-43(39,40)28(30)31)25-24-26(37(2)35-25)21(11-33-27(24)32)18-10-34-38(12-18)20-13-41-14-20/h3-12,15,20,28,36H,13-14H2,1-2H3,(H2,32,33)/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 613.62 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175682966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).