N-[4-[4-amino-1-methyl-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide

C28H27F3N8O3S — CID 168945374

IUPACN-[4-[4-amino-1-methyl-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-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(-c4cnn5c4CNCC5)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C28H27F3N8O3S/c1-15(16-3-6-18(29)7-4-16)42-23-11-17(5-8-21(23)37-43(40,41)28(30)31)25-24-26(38(2)36-25)20(12-34-27(24)32)19-13-35-39-10-9-33-14-22(19)39/h3-8,11-13,15,28,33,37H,9-10,14H2,1-2H3,(H2,32,34)/t15-/m0/s1
InChIKeyFYOGFLARWQEHBN-HNNXBMFYSA-N
MW612.64 g/mol
LogP4.43
Rot. Bonds8

About N-[4-[4-amino-1-methyl-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-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-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (PubChem CID 168945374) has the molecular formula C28H27F3N8O3S and a molecular weight of 612.64 g/mol. Its IUPAC name is N-[4-[4-amino-1-methyl-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-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-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
PubChem CID168945374
Molecular FormulaC28H27F3N8O3S
Molecular Weight612.64 g/mol
Exact Mass612.19
IUPAC NameN-[4-[4-amino-1-methyl-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-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(-c4cnn5c4CNCC5)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C28H27F3N8O3S/c1-15(16-3-6-18(29)7-4-16)42-23-11-17(5-8-21(23)37-43(40,41)28(30)31)25-24-26(38(2)36-25)20(12-34-27(24)32)19-13-35-39-10-9-33-14-22(19)39/h3-8,11-13,15,28,33,37H,9-10,14H2,1-2H3,(H2,32,34)/t15-/m0/s1
InChIKeyFYOGFLARWQEHBN-HNNXBMFYSA-N
XLogP4.43
TPSA141.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.64
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[4-[4-amino-1-methyl-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-methyl-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-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-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (CID 168945374) is N-[4-[4-amino-1-methyl-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-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-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-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-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-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(-c4cnn5c4CNCC5)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1.
What is the InChIKey of N-[4-[4-amino-1-methyl-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?
The InChIKey is FYOGFLARWQEHBN-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H27F3N8O3S/c1-15(16-3-6-18(29)7-4-16)42-23-11-17(5-8-21(23)37-43(40,41)28(30)31)25-24-26(38(2)36-25)20(12-34-27(24)32)19-13-35-39-10-9-33-14-22(19)39/h3-8,11-13,15,28,33,37H,9-10,14H2,1-2H3,(H2,32,34)/t15-/m0/s1.
What are the key properties of N-[4-[4-amino-1-methyl-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-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-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide has a molecular weight of 612.64 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-1-methyl-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 168945374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).