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

C28H31F3N6O3S — CID 168945208

About N-[4-[4-amino-1-methyl-7-(1-methylpiperidin-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-methylpiperidin-4-yl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (PubChem CID 168945208) has the molecular formula C28H31F3N6O3S and a molecular weight of 588.66 g/mol. Its IUPAC name is N-[4-[4-amino-1-methyl-7-(1-methylpiperidin-4-yl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-methyl-7-(1-methylpiperidin-4-yl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
• PubChem CID: 168945208
• Molecular Formula: C28H31F3N6O3S
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.21
• IUPAC Name: N-[4-[4-amino-1-methyl-7-(1-methylpiperidin-4-yl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
• SMILES: C[C@H](Oc1cc(-c2nn(C)c3c(C4CCN(C)CC4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
• InChI: InChI=1S/C28H31F3N6O3S/c1-16(17-4-7-20(29)8-5-17)40-23-14-19(6-9-22(23)35-41(38,39)28(30)31)25-24-26(37(3)34-25)21(15-33-27(24)32)18-10-12-36(2)13-11-18/h4-9,14-16,18,28,35H,10-13H2,1-3H3,(H2,32,33)/t16-/m0/s1
• InChIKey: PUXPUXTUDUFMSM-INIZCTEOSA-N
• XLogP: 5.27
• TPSA: 115.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-methyl-7-(1-methylpiperidin-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-methylpiperidin-4-yl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (CID 168945208) is N-[4-[4-amino-1-methyl-7-(1-methylpiperidin-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-methylpiperidin-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-methylpiperidin-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(C4CCN(C)CC4)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-methylpiperidin-4-yl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?

The InChIKey is PUXPUXTUDUFMSM-INIZCTEOSA-N. The full InChI is InChI=1S/C28H31F3N6O3S/c1-16(17-4-7-20(29)8-5-17)40-23-14-19(6-9-22(23)35-41(38,39)28(30)31)25-24-26(37(3)34-25)21(15-33-27(24)32)18-10-12-36(2)13-11-18/h4-9,14-16,18,28,35H,10-13H2,1-3H3,(H2,32,33)/t16-/m0/s1.

What are the key properties of N-[4-[4-amino-1-methyl-7-(1-methylpiperidin-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-methylpiperidin-4-yl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide has a molecular weight of 588.66 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-methyl-7-(1-methylpiperidin-4-yl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 168945208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).