N-[4-[4-amino-7-[2-(dimethylamino)pyrimidin-5-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide

C28H27F3N8O3S — CID 168946043

About N-[4-[4-amino-7-[2-(dimethylamino)pyrimidin-5-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide

N-[4-[4-amino-7-[2-(dimethylamino)pyrimidin-5-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (PubChem CID 168946043) has the molecular formula C28H27F3N8O3S and a molecular weight of 612.64 g/mol. Its IUPAC name is N-[4-[4-amino-7-[2-(dimethylamino)pyrimidin-5-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-[2-(dimethylamino)pyrimidin-5-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
• PubChem CID: 168946043
• Molecular Formula: C28H27F3N8O3S
• Molecular Weight: 612.64 g/mol
• Exact Mass: 612.19
• IUPAC Name: N-[4-[4-amino-7-[2-(dimethylamino)pyrimidin-5-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
• SMILES: C[C@H](Oc1cc(-c2nn(C)c3c(-c4cnc(N(C)C)nc4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
• InChI: InChI=1S/C28H27F3N8O3S/c1-15(16-5-8-19(29)9-6-16)42-22-11-17(7-10-21(22)37-43(40,41)27(30)31)24-23-25(39(4)36-24)20(14-33-26(23)32)18-12-34-28(35-13-18)38(2)3/h5-15,27,37H,1-4H3,(H2,32,33)/t15-/m0/s1
• InChIKey: ZBIVHWYKFQRFOV-HNNXBMFYSA-N
• XLogP: 4.98
• TPSA: 141.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.64
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[2-(dimethylamino)pyrimidin-5-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?

The IUPAC name of N-[4-[4-amino-7-[2-(dimethylamino)pyrimidin-5-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (CID 168946043) is N-[4-[4-amino-7-[2-(dimethylamino)pyrimidin-5-yl]-1-methylpyrazolo[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-7-[2-(dimethylamino)pyrimidin-5-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?

The canonical SMILES for N-[4-[4-amino-7-[2-(dimethylamino)pyrimidin-5-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is C[C@H](Oc1cc(-c2nn(C)c3c(-c4cnc(N(C)C)nc4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1.

What is the InChIKey of N-[4-[4-amino-7-[2-(dimethylamino)pyrimidin-5-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?

The InChIKey is ZBIVHWYKFQRFOV-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H27F3N8O3S/c1-15(16-5-8-19(29)9-6-16)42-22-11-17(7-10-21(22)37-43(40,41)27(30)31)24-23-25(39(4)36-24)20(14-33-26(23)32)18-12-34-28(35-13-18)38(2)3/h5-15,27,37H,1-4H3,(H2,32,33)/t15-/m0/s1.

What are the key properties of N-[4-[4-amino-7-[2-(dimethylamino)pyrimidin-5-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?

N-[4-[4-amino-7-[2-(dimethylamino)pyrimidin-5-yl]-1-methylpyrazolo[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 4.98, 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-7-[2-(dimethylamino)pyrimidin-5-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 168946043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).