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

C30H31F3N8O3S — CID 168945212

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

N-[4-[4-amino-7-[1-(1,2-dimethylazetidin-3-yl)pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (PubChem CID 168945212) has the molecular formula C30H31F3N8O3S and a molecular weight of 640.69 g/mol. Its IUPAC name is N-[4-[4-amino-7-[1-(1,2-dimethylazetidin-3-yl)pyrazol-4-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-[1-(1,2-dimethylazetidin-3-yl)pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
• PubChem CID: 168945212
• Molecular Formula: C30H31F3N8O3S
• Molecular Weight: 640.69 g/mol
• Exact Mass: 640.22
• IUPAC Name: N-[4-[4-amino-7-[1-(1,2-dimethylazetidin-3-yl)pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
• SMILES: CC1C(n2cc(-c3cnc(N)c4c(-c5ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c6ccc(F)cc6)c5)nn(C)c34)cn2)CN1C
• InChI: InChI=1S/C30H31F3N8O3S/c1-16-24(15-39(16)3)41-14-20(12-36-41)22-13-35-29(34)26-27(37-40(4)28(22)26)19-7-10-23(38-45(42,43)30(32)33)25(11-19)44-17(2)18-5-8-21(31)9-6-18/h5-14,16-17,24,30,38H,15H2,1-4H3,(H2,34,35)/t16?,17-,24?/m0/s1
• InChIKey: ZVPIDCZQWRIQEL-COYMHYPVSA-N
• XLogP: 5.20
• TPSA: 133.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.69
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[1-(1,2-dimethylazetidin-3-yl)pyrazol-4-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-[1-(1,2-dimethylazetidin-3-yl)pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (CID 168945212) is N-[4-[4-amino-7-[1-(1,2-dimethylazetidin-3-yl)pyrazol-4-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-[1-(1,2-dimethylazetidin-3-yl)pyrazol-4-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-[1-(1,2-dimethylazetidin-3-yl)pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is CC1C(n2cc(-c3cnc(N)c4c(-c5ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c6ccc(F)cc6)c5)nn(C)c34)cn2)CN1C.

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

The InChIKey is ZVPIDCZQWRIQEL-COYMHYPVSA-N. The full InChI is InChI=1S/C30H31F3N8O3S/c1-16-24(15-39(16)3)41-14-20(12-36-41)22-13-35-29(34)26-27(37-40(4)28(22)26)19-7-10-23(38-45(42,43)30(32)33)25(11-19)44-17(2)18-5-8-21(31)9-6-18/h5-14,16-17,24,30,38H,15H2,1-4H3,(H2,34,35)/t16?,17-,24?/m0/s1.

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

N-[4-[4-amino-7-[1-(1,2-dimethylazetidin-3-yl)pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide has a molecular weight of 640.69 g/mol, XLogP of 5.20, 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-[1-(1,2-dimethylazetidin-3-yl)pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 168945212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).