2-[4-[6-[4-[4-[4-amino-3-[4-(difluoromethylsulfinylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

C51H52F3N11O7S — CID 168946257

About 2-[4-[6-[4-[4-[4-amino-3-[4-(difluoromethylsulfinylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

2-[4-[6-[4-[4-[4-amino-3-[4-(difluoromethylsulfinylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 168946257) has the molecular formula C51H52F3N11O7S and a molecular weight of 1020.11 g/mol. Its IUPAC name is 2-[4-[6-[4-[4-[4-amino-3-[4-(difluoromethylsulfinylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 2-[4-[6-[4-[4-[4-amino-3-[4-(difluoromethylsulfinylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
• PubChem CID: 168946257
• Molecular Formula: C51H52F3N11O7S
• Molecular Weight: 1020.11 g/mol
• Exact Mass: 1019.37
• IUPAC Name: 2-[4-[6-[4-[4-[4-amino-3-[4-(difluoromethylsulfinylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)C(CCC=O)N1C(=O)c2cccc(N3CC4(CC(C(=O)N5CCC(n6cc(-c7cnc(N)c8c(-c9ccc(NS(=O)C(F)F)c(OC(C)c%10ccc(F)cc%10)c9)nn(C)c78)cn6)CC5)C4)C3)c2C1=O
• InChI: InChI=1S/C51H52F3N11O7S/c1-28(29-9-12-33(52)13-10-29)72-40-20-30(11-14-37(40)60-73(71)50(53)54)43-42-44(61(3)59-43)36(24-57-45(42)55)32-23-58-64(25-32)34-15-17-62(18-16-34)47(68)31-21-51(22-31)26-63(27-51)38-7-4-6-35-41(38)49(70)65(48(35)69)39(8-5-19-66)46(67)56-2/h4,6-7,9-14,19-20,23-25,28,31,34,39,50,60H,5,8,15-18,21-22,26-27H2,1-3H3,(H2,55,57)(H,56,67)
• InChIKey: IUWDQUVIUWEMGY-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 219.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.11
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[4-[4-[4-amino-3-[4-(difluoromethylsulfinylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

The IUPAC name of 2-[4-[6-[4-[4-[4-amino-3-[4-(difluoromethylsulfinylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (CID 168946257) is 2-[4-[6-[4-[4-[4-amino-3-[4-(difluoromethylsulfinylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 2-[4-[6-[4-[4-[4-amino-3-[4-(difluoromethylsulfinylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

The canonical SMILES for 2-[4-[6-[4-[4-[4-amino-3-[4-(difluoromethylsulfinylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N1C(=O)c2cccc(N3CC4(CC(C(=O)N5CCC(n6cc(-c7cnc(N)c8c(-c9ccc(NS(=O)C(F)F)c(OC(C)c%10ccc(F)cc%10)c9)nn(C)c78)cn6)CC5)C4)C3)c2C1=O.

What is the InChIKey of 2-[4-[6-[4-[4-[4-amino-3-[4-(difluoromethylsulfinylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

The InChIKey is IUWDQUVIUWEMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H52F3N11O7S/c1-28(29-9-12-33(52)13-10-29)72-40-20-30(11-14-37(40)60-73(71)50(53)54)43-42-44(61(3)59-43)36(24-57-45(42)55)32-23-58-64(25-32)34-15-17-62(18-16-34)47(68)31-21-51(22-31)26-63(27-51)38-7-4-6-35-41(38)49(70)65(48(35)69)39(8-5-19-66)46(67)56-2/h4,6-7,9-14,19-20,23-25,28,31,34,39,50,60H,5,8,15-18,21-22,26-27H2,1-3H3,(H2,55,57)(H,56,67).

What are the key properties of 2-[4-[6-[4-[4-[4-amino-3-[4-(difluoromethylsulfinylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

2-[4-[6-[4-[4-[4-amino-3-[4-(difluoromethylsulfinylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 1020.11 g/mol, XLogP of 6.43, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[4-[4-[4-amino-3-[4-(difluoromethylsulfinylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 168946257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).