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

C48H48F3N11O7S — CID 168946032

IUPACN-[4-[4-amino-7-[1-[1-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]methyl]piperidin-4-yl]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(C5CCN(CC6CC(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/C48H48F3N11O7S/c1-25(27-6-9-30(49)10-7-27)69-38-20-28(8-11-35(38)58-70(67,68)48(50)51)42-41-43(59(2)57-42)34(22-53-44(41)52)29-21-54-61(24-29)32-14-16-60(17-15-32)23-26-18-31(19-26)55-36-5-3-4-33-40(36)47(66)62(46(33)65)37-12-13-39(63)56-45(37)64/h3-11,20-22,24-26,31-32,37,48,55,58H,12-19,23H2,1-2H3,(H2,52,53)(H,56,63,64)/t25-,26?,31?,37?/m0/s1
InChIKeyDJJJNAKEYJRODJ-KAZLKCCHSA-N
MW980.04 g/mol
LogP6.25
Rot. Bonds14

About N-[4-[4-amino-7-[1-[1-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]methyl]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-4-yl]amino]cyclobutyl]methyl]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 168946032) has the molecular formula C48H48F3N11O7S and a molecular weight of 980.04 g/mol. Its IUPAC name is N-[4-[4-amino-7-[1-[1-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]methyl]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 NameN-[4-[4-amino-7-[1-[1-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]methyl]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 CID168946032
Molecular FormulaC48H48F3N11O7S
Molecular Weight980.04 g/mol
Exact Mass979.34
IUPAC NameN-[4-[4-amino-7-[1-[1-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]methyl]piperidin-4-yl]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(C5CCN(CC6CC(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/C48H48F3N11O7S/c1-25(27-6-9-30(49)10-7-27)69-38-20-28(8-11-35(38)58-70(67,68)48(50)51)42-41-43(59(2)57-42)34(22-53-44(41)52)29-21-54-61(24-29)32-14-16-60(17-15-32)23-26-18-31(19-26)55-36-5-3-4-33-40(36)47(66)62(46(33)65)37-12-13-39(63)56-45(37)64/h3-11,20-22,24-26,31-32,37,48,55,58H,12-19,23H2,1-2H3,(H2,52,53)(H,56,63,64)/t25-,26?,31?,37?/m0/s1
InChIKeyDJJJNAKEYJRODJ-KAZLKCCHSA-N
XLogP6.25
TPSA228.77 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.04
LogP ≤ 56.25
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-[1-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]methyl]piperidin-4-yl]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-[1-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]methyl]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-4-yl]amino]cyclobutyl]methyl]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 168946032) is N-[4-[4-amino-7-[1-[1-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]methyl]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-4-yl]amino]cyclobutyl]methyl]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-4-yl]amino]cyclobutyl]methyl]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(CC6CC(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-[1-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]methyl]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 DJJJNAKEYJRODJ-KAZLKCCHSA-N. The full InChI is InChI=1S/C48H48F3N11O7S/c1-25(27-6-9-30(49)10-7-27)69-38-20-28(8-11-35(38)58-70(67,68)48(50)51)42-41-43(59(2)57-42)34(22-53-44(41)52)29-21-54-61(24-29)32-14-16-60(17-15-32)23-26-18-31(19-26)55-36-5-3-4-33-40(36)47(66)62(46(33)65)37-12-13-39(63)56-45(37)64/h3-11,20-22,24-26,31-32,37,48,55,58H,12-19,23H2,1-2H3,(H2,52,53)(H,56,63,64)/t25-,26?,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-4-yl]amino]cyclobutyl]methyl]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-4-yl]amino]cyclobutyl]methyl]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 980.04 g/mol, XLogP of 6.25, 14 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-4-yl]amino]cyclobutyl]methyl]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 168946032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).