N-[4-[4-amino-7-[1-[1-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]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

C51H48F3N11O7S — CID 168946361

IUPACN-[4-[4-amino-7-[1-[1-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]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(Cc6ccc(CNc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)cc6)CC5)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C51H48F3N11O7S/c1-28(31-10-13-34(52)14-11-31)72-41-22-32(12-15-38(41)61-73(70,71)51(53)54)45-44-46(62(2)60-45)37(25-57-47(44)55)33-24-58-64(27-33)35-18-20-63(21-19-35)26-30-8-6-29(7-9-30)23-56-39-5-3-4-36-43(39)50(69)65(49(36)68)40-16-17-42(66)59-48(40)67/h3-15,22,24-25,27-28,35,40,51,56,61H,16-21,23,26H2,1-2H3,(H2,55,57)(H,59,66,67)/t28-,40?/m0/s1
InChIKeyBNWKWJJJLGOOSI-FIOFNDLRSA-N
MW1016.08 g/mol
LogP7.17
Rot. Bonds15

About N-[4-[4-amino-7-[1-[1-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]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-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]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 168946361) has the molecular formula C51H48F3N11O7S and a molecular weight of 1016.08 g/mol. Its IUPAC name is N-[4-[4-amino-7-[1-[1-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]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-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]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 CID168946361
Molecular FormulaC51H48F3N11O7S
Molecular Weight1016.08 g/mol
Exact Mass1015.34
IUPAC NameN-[4-[4-amino-7-[1-[1-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]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(Cc6ccc(CNc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)cc6)CC5)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C51H48F3N11O7S/c1-28(31-10-13-34(52)14-11-31)72-41-22-32(12-15-38(41)61-73(70,71)51(53)54)45-44-46(62(2)60-45)37(25-57-47(44)55)33-24-58-64(27-33)35-18-20-63(21-19-35)26-30-8-6-29(7-9-30)23-56-39-5-3-4-36-43(39)50(69)65(49(36)68)40-16-17-42(66)59-48(40)67/h3-15,22,24-25,27-28,35,40,51,56,61H,16-21,23,26H2,1-2H3,(H2,55,57)(H,59,66,67)/t28-,40?/m0/s1
InChIKeyBNWKWJJJLGOOSI-FIOFNDLRSA-N
XLogP7.17
TPSA228.77 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.08
LogP ≤ 57.17
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-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]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-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]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-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]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 168946361) is N-[4-[4-amino-7-[1-[1-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]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-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]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-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]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(Cc6ccc(CNc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)cc6)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-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]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 BNWKWJJJLGOOSI-FIOFNDLRSA-N. The full InChI is InChI=1S/C51H48F3N11O7S/c1-28(31-10-13-34(52)14-11-31)72-41-22-32(12-15-38(41)61-73(70,71)51(53)54)45-44-46(62(2)60-45)37(25-57-47(44)55)33-24-58-64(27-33)35-18-20-63(21-19-35)26-30-8-6-29(7-9-30)23-56-39-5-3-4-36-43(39)50(69)65(49(36)68)40-16-17-42(66)59-48(40)67/h3-15,22,24-25,27-28,35,40,51,56,61H,16-21,23,26H2,1-2H3,(H2,55,57)(H,59,66,67)/t28-,40?/m0/s1.
What are the key properties of N-[4-[4-amino-7-[1-[1-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]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-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]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 1016.08 g/mol, XLogP of 7.17, 15 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-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]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 168946361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).