N-[4-[4-amino-1-methyl-7-[1-(1-nitrosopiperidin-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfinamide

C30H30F3N9O3S — CID 168946507

About N-[4-[4-amino-1-methyl-7-[1-(1-nitrosopiperidin-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfinamide

N-[4-[4-amino-1-methyl-7-[1-(1-nitrosopiperidin-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfinamide (PubChem CID 168946507) has the molecular formula C30H30F3N9O3S and a molecular weight of 653.69 g/mol. Its IUPAC name is N-[4-[4-amino-1-methyl-7-[1-(1-nitrosopiperidin-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfinamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-methyl-7-[1-(1-nitrosopiperidin-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfinamide
• PubChem CID: 168946507
• Molecular Formula: C30H30F3N9O3S
• Molecular Weight: 653.69 g/mol
• Exact Mass: 653.21
• IUPAC Name: N-[4-[4-amino-1-methyl-7-[1-(1-nitrosopiperidin-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfinamide
• SMILES: CC(Oc1cc(-c2nn(C)c3c(-c4cnn(C5CCN(N=O)CC5)c4)cnc(N)c23)ccc1NS(=O)C(F)F)c1ccc(F)cc1
• InChI: InChI=1S/C30H30F3N9O3S/c1-17(18-3-6-21(31)7-4-18)45-25-13-19(5-8-24(25)38-46(44)30(32)33)27-26-28(40(2)37-27)23(15-35-29(26)34)20-14-36-42(16-20)22-9-11-41(39-43)12-10-22/h3-8,13-17,22,30,38H,9-12H2,1-2H3,(H2,34,35)
• InChIKey: KGCJWYJKSYUOHX-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 145.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.69
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-methyl-7-[1-(1-nitrosopiperidin-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfinamide?

The IUPAC name of N-[4-[4-amino-1-methyl-7-[1-(1-nitrosopiperidin-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfinamide (CID 168946507) is N-[4-[4-amino-1-methyl-7-[1-(1-nitrosopiperidin-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfinamide.

What is the SMILES notation for N-[4-[4-amino-1-methyl-7-[1-(1-nitrosopiperidin-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfinamide?

The canonical SMILES for N-[4-[4-amino-1-methyl-7-[1-(1-nitrosopiperidin-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfinamide is CC(Oc1cc(-c2nn(C)c3c(-c4cnn(C5CCN(N=O)CC5)c4)cnc(N)c23)ccc1NS(=O)C(F)F)c1ccc(F)cc1.

What is the InChIKey of N-[4-[4-amino-1-methyl-7-[1-(1-nitrosopiperidin-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfinamide?

The InChIKey is KGCJWYJKSYUOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N9O3S/c1-17(18-3-6-21(31)7-4-18)45-25-13-19(5-8-24(25)38-46(44)30(32)33)27-26-28(40(2)37-27)23(15-35-29(26)34)20-14-36-42(16-20)22-9-11-41(39-43)12-10-22/h3-8,13-17,22,30,38H,9-12H2,1-2H3,(H2,34,35).

What are the key properties of N-[4-[4-amino-1-methyl-7-[1-(1-nitrosopiperidin-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfinamide?

N-[4-[4-amino-1-methyl-7-[1-(1-nitrosopiperidin-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfinamide has a molecular weight of 653.69 g/mol, XLogP of 5.98, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-methyl-7-[1-(1-nitrosopiperidin-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfinamide is sourced from PubChem (CID 168946507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).