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

C48H46F3N11O8S — CID 168946013

IUPACN-[4-[4-amino-7-[1-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]azetidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
SMILESC[C@H](Oc1cc(-c2nn(C)c3c(-c4cnn(C5CCC(C(=O)N6CC(Nc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C48H46F3N11O8S/c1-24(25-6-11-29(49)12-7-25)70-37-18-27(10-15-34(37)58-71(68,69)48(50)51)41-40-42(59(2)57-41)33(20-53-43(40)52)28-19-54-61(21-28)31-13-8-26(9-14-31)45(65)60-22-30(23-60)55-35-5-3-4-32-39(35)47(67)62(46(32)66)36-16-17-38(63)56-44(36)64/h3-7,10-12,15,18-21,24,26,30-31,36,48,55,58H,8-9,13-14,16-17,22-23H2,1-2H3,(H2,52,53)(H,56,63,64)/t24-,26?,31?,36?/m0/s1
InChIKeyBUZGEKAJXUNJJC-FMEKZPSLSA-N
MW994.03 g/mol
LogP5.78
Rot. Bonds13

About N-[4-[4-amino-7-[1-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]azetidine-1-carbonyl]cyclohexyl]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-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]azetidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (PubChem CID 168946013) has the molecular formula C48H46F3N11O8S and a molecular weight of 994.03 g/mol. Its IUPAC name is N-[4-[4-amino-7-[1-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]azetidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[1-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]azetidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
PubChem CID168946013
Molecular FormulaC48H46F3N11O8S
Molecular Weight994.03 g/mol
Exact Mass993.32
IUPAC NameN-[4-[4-amino-7-[1-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]azetidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
SMILESC[C@H](Oc1cc(-c2nn(C)c3c(-c4cnn(C5CCC(C(=O)N6CC(Nc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C48H46F3N11O8S/c1-24(25-6-11-29(49)12-7-25)70-37-18-27(10-15-34(37)58-71(68,69)48(50)51)41-40-42(59(2)57-41)33(20-53-43(40)52)28-19-54-61(21-28)31-13-8-26(9-14-31)45(65)60-22-30(23-60)55-35-5-3-4-32-39(35)47(67)62(46(32)66)36-16-17-38(63)56-44(36)64/h3-7,10-12,15,18-21,24,26,30-31,36,48,55,58H,8-9,13-14,16-17,22-23H2,1-2H3,(H2,52,53)(H,56,63,64)/t24-,26?,31?,36?/m0/s1
InChIKeyBUZGEKAJXUNJJC-FMEKZPSLSA-N
XLogP5.78
TPSA245.84 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.03
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[4-[4-amino-7-[1-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]azetidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[1-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]azetidine-1-carbonyl]cyclohexyl]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-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]azetidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (CID 168946013) is N-[4-[4-amino-7-[1-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]azetidine-1-carbonyl]cyclohexyl]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-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]azetidine-1-carbonyl]cyclohexyl]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-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]azetidine-1-carbonyl]cyclohexyl]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(C5CCC(C(=O)N6CC(Nc7cccc8c7C(=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-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]azetidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?
The InChIKey is BUZGEKAJXUNJJC-FMEKZPSLSA-N. The full InChI is InChI=1S/C48H46F3N11O8S/c1-24(25-6-11-29(49)12-7-25)70-37-18-27(10-15-34(37)58-71(68,69)48(50)51)41-40-42(59(2)57-41)33(20-53-43(40)52)28-19-54-61(21-28)31-13-8-26(9-14-31)45(65)60-22-30(23-60)55-35-5-3-4-32-39(35)47(67)62(46(32)66)36-16-17-38(63)56-44(36)64/h3-7,10-12,15,18-21,24,26,30-31,36,48,55,58H,8-9,13-14,16-17,22-23H2,1-2H3,(H2,52,53)(H,56,63,64)/t24-,26?,31?,36?/m0/s1.
What are the key properties of N-[4-[4-amino-7-[1-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]azetidine-1-carbonyl]cyclohexyl]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-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]azetidine-1-carbonyl]cyclohexyl]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-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]azetidine-1-carbonyl]cyclohexyl]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 168946013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).