N-[4-[4-amino-7-[1-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]morpholin-2-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfinamide

C49H48F3N11O8S — CID 168946388

About N-[4-[4-amino-7-[1-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]morpholin-2-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfinamide

N-[4-[4-amino-7-[1-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]morpholin-2-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfinamide (PubChem CID 168946388) has the molecular formula C49H48F3N11O8S and a molecular weight of 1008.05 g/mol. Its IUPAC name is N-[4-[4-amino-7-[1-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]morpholin-2-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfinamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-[1-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]morpholin-2-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfinamide
• PubChem CID: 168946388
• Molecular Formula: C49H48F3N11O8S
• Molecular Weight: 1008.05 g/mol
• Exact Mass: 1007.34
• IUPAC Name: N-[4-[4-amino-7-[1-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]morpholin-2-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfinamide
• SMILES: CC(Oc1cc(-c2nn(C)c3c(-c4cnn(C5CCN(C(=O)CC6CN(c7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CCO6)CC5)c4)cnc(N)c23)ccc1NS(=O)C(F)F)c1ccc(F)cc1
• InChI: InChI=1S/C49H48F3N11O8S/c1-26(27-6-9-30(50)10-7-27)71-38-20-28(8-11-35(38)58-72(69)49(51)52)43-42-44(59(2)57-43)34(23-54-45(42)53)29-22-55-62(24-29)31-14-16-60(17-15-31)40(65)21-32-25-61(18-19-70-32)36-5-3-4-33-41(36)48(68)63(47(33)67)37-12-13-39(64)56-46(37)66/h3-11,20,22-24,26,31-32,37,49,58H,12-19,21,25H2,1-2H3,(H2,53,54)(H,56,64,66)
• InChIKey: NFYVZLWMQUCDIN-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 229.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.05
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[1-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]morpholin-2-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfinamide?

The IUPAC name of N-[4-[4-amino-7-[1-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]morpholin-2-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfinamide (CID 168946388) is N-[4-[4-amino-7-[1-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]morpholin-2-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[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-7-[1-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]morpholin-2-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfinamide?

The canonical SMILES for N-[4-[4-amino-7-[1-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]morpholin-2-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfinamide is CC(Oc1cc(-c2nn(C)c3c(-c4cnn(C5CCN(C(=O)CC6CN(c7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CCO6)CC5)c4)cnc(N)c23)ccc1NS(=O)C(F)F)c1ccc(F)cc1.

What is the InChIKey of N-[4-[4-amino-7-[1-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]morpholin-2-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfinamide?

The InChIKey is NFYVZLWMQUCDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48F3N11O8S/c1-26(27-6-9-30(50)10-7-27)71-38-20-28(8-11-35(38)58-72(69)49(51)52)43-42-44(59(2)57-43)34(23-54-45(42)53)29-22-55-62(24-29)31-14-16-60(17-15-31)40(65)21-32-25-61(18-19-70-32)36-5-3-4-33-41(36)48(68)63(47(33)67)37-12-13-39(64)56-46(37)66/h3-11,20,22-24,26,31-32,37,49,58H,12-19,21,25H2,1-2H3,(H2,53,54)(H,56,64,66).

What are the key properties of N-[4-[4-amino-7-[1-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]morpholin-2-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfinamide?

N-[4-[4-amino-7-[1-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]morpholin-2-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfinamide has a molecular weight of 1008.05 g/mol, XLogP of 5.52, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-[1-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]morpholin-2-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfinamide is sourced from PubChem (CID 168946388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).