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

C26H22F3N7O3S — CID 168945323

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

N-[4-(4-amino-1-methyl-7-pyrimidin-4-ylpyrazolo[4,5-c]pyridin-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (PubChem CID 168945323) has the molecular formula C26H22F3N7O3S and a molecular weight of 569.57 g/mol. Its IUPAC name is N-[4-(4-amino-1-methyl-7-pyrimidin-4-ylpyrazolo[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-pyrimidin-4-ylpyrazolo[4,5-c]pyridin-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
• PubChem CID: 168945323
• Molecular Formula: C26H22F3N7O3S
• Molecular Weight: 569.57 g/mol
• Exact Mass: 569.15
• IUPAC Name: N-[4-(4-amino-1-methyl-7-pyrimidin-4-ylpyrazolo[4,5-c]pyridin-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
• SMILES: C[C@H](Oc1cc(-c2nn(C)c3c(-c4ccncn4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
• InChI: InChI=1S/C26H22F3N7O3S/c1-14(15-3-6-17(27)7-4-15)39-21-11-16(5-8-20(21)35-40(37,38)26(28)29)23-22-24(36(2)34-23)18(12-32-25(22)30)19-9-10-31-13-33-19/h3-14,26,35H,1-2H3,(H2,30,32)/t14-/m0/s1
• InChIKey: KDMNQSXUAORDPO-AWEZNQCLSA-N
• XLogP: 4.92
• TPSA: 137.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.57
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-methyl-7-pyrimidin-4-ylpyrazolo[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-pyrimidin-4-ylpyrazolo[4,5-c]pyridin-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (CID 168945323) is N-[4-(4-amino-1-methyl-7-pyrimidin-4-ylpyrazolo[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-pyrimidin-4-ylpyrazolo[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-pyrimidin-4-ylpyrazolo[4,5-c]pyridin-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is C[C@H](Oc1cc(-c2nn(C)c3c(-c4ccncn4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1.

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

The InChIKey is KDMNQSXUAORDPO-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H22F3N7O3S/c1-14(15-3-6-17(27)7-4-15)39-21-11-16(5-8-20(21)35-40(37,38)26(28)29)23-22-24(36(2)34-23)18(12-32-25(22)30)19-9-10-31-13-33-19/h3-14,26,35H,1-2H3,(H2,30,32)/t14-/m0/s1.

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

N-[4-(4-amino-1-methyl-7-pyrimidin-4-ylpyrazolo[4,5-c]pyridin-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide has a molecular weight of 569.57 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-amino-1-methyl-7-pyrimidin-4-ylpyrazolo[4,5-c]pyridin-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 168945323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).