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

C48H46F3N11O8S — CID 168946460

About N-[4-[4-amino-7-[1-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]cyclobutanecarbonyl]piperidin-4-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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (PubChem CID 168946460) has the molecular formula C48H46F3N11O8S and a molecular weight of 994.03 g/mol. Its IUPAC name is N-[4-[4-amino-7-[1-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]cyclobutanecarbonyl]piperidin-4-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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
• PubChem CID: 168946460
• Molecular Formula: C48H46F3N11O8S
• Molecular Weight: 994.03 g/mol
• Exact Mass: 993.32
• IUPAC Name: N-[4-[4-amino-7-[1-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-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(-c4cnn(C5CCN(C(=O)C6CC(Nc7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
• InChI: InChI=1S/C48H46F3N11O8S/c1-24(25-3-6-29(49)7-4-25)70-38-19-26(5-10-36(38)58-71(68,69)48(50)51)41-40-42(59(2)57-41)35(22-53-43(40)52)28-21-54-61(23-28)32-13-15-60(16-14-32)45(65)27-17-31(18-27)55-30-8-9-33-34(20-30)47(67)62(46(33)66)37-11-12-39(63)56-44(37)64/h3-10,19-24,27,31-32,37,48,55,58H,11-18H2,1-2H3,(H2,52,53)(H,56,63,64)/t24-,27?,31?,37?/m0/s1
• InChIKey: DVNOGVCKRDOQLQ-PQAGIXAYSA-N
• XLogP: 5.78
• TPSA: 245.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.03
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	4
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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]cyclobutanecarbonyl]piperidin-4-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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (CID 168946460) is N-[4-[4-amino-7-[1-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]cyclobutanecarbonyl]piperidin-4-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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]cyclobutanecarbonyl]piperidin-4-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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-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(-c4cnn(C5CCN(C(=O)C6CC(Nc7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1.

What is the InChIKey of N-[4-[4-amino-7-[1-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]cyclobutanecarbonyl]piperidin-4-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 DVNOGVCKRDOQLQ-PQAGIXAYSA-N. The full InChI is InChI=1S/C48H46F3N11O8S/c1-24(25-3-6-29(49)7-4-25)70-38-19-26(5-10-36(38)58-71(68,69)48(50)51)41-40-42(59(2)57-41)35(22-53-43(40)52)28-21-54-61(23-28)32-13-15-60(16-14-32)45(65)27-17-31(18-27)55-30-8-9-33-34(20-30)47(67)62(46(33)66)37-11-12-39(63)56-44(37)64/h3-10,19-24,27,31-32,37,48,55,58H,11-18H2,1-2H3,(H2,52,53)(H,56,63,64)/t24-,27?,31?,37?/m0/s1.

What are the key properties of N-[4-[4-amino-7-[1-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]cyclobutanecarbonyl]piperidin-4-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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]cyclobutanecarbonyl]piperidin-4-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 994.03 g/mol, XLogP of 5.78, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-[1-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]cyclobutanecarbonyl]piperidin-4-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 168946460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).