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

C29H28F3N7O3S — CID 175682971

About N-[4-[4-amino-7-[2-(dimethylamino)-4-pyridinyl]-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)-4-pyridinyl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (PubChem CID 175682971) has the molecular formula C29H28F3N7O3S and a molecular weight of 611.65 g/mol. Its IUPAC name is N-[4-[4-amino-7-[2-(dimethylamino)-4-pyridinyl]-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)-4-pyridinyl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
• PubChem CID: 175682971
• Molecular Formula: C29H28F3N7O3S
• Molecular Weight: 611.65 g/mol
• Exact Mass: 611.19
• IUPAC Name: N-[4-[4-amino-7-[2-(dimethylamino)-4-pyridinyl]-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(-c4ccnc(N(C)C)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
• InChI: InChI=1S/C29H28F3N7O3S/c1-16(17-5-8-20(30)9-6-17)42-23-13-19(7-10-22(23)37-43(40,41)29(31)32)26-25-27(39(4)36-26)21(15-35-28(25)33)18-11-12-34-24(14-18)38(2)3/h5-16,29,37H,1-4H3,(H2,33,35)/t16-/m0/s1
• InChIKey: KUPDZFZGWQLDFO-INIZCTEOSA-N
• XLogP: 5.59
• TPSA: 128.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.65
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[2-(dimethylamino)-4-pyridinyl]-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)-4-pyridinyl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (CID 175682971) is N-[4-[4-amino-7-[2-(dimethylamino)-4-pyridinyl]-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)-4-pyridinyl]-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)-4-pyridinyl]-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(-c4ccnc(N(C)C)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1.

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

The InChIKey is KUPDZFZGWQLDFO-INIZCTEOSA-N. The full InChI is InChI=1S/C29H28F3N7O3S/c1-16(17-5-8-20(30)9-6-17)42-23-13-19(7-10-22(23)37-43(40,41)29(31)32)26-25-27(39(4)36-26)21(15-35-28(25)33)18-11-12-34-24(14-18)38(2)3/h5-16,29,37H,1-4H3,(H2,33,35)/t16-/m0/s1.

What are the key properties of N-[4-[4-amino-7-[2-(dimethylamino)-4-pyridinyl]-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)-4-pyridinyl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide has a molecular weight of 611.65 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-[2-(dimethylamino)-4-pyridinyl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 175682971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).