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

C52H52F3N11O8S — CID 168946019

IUPACN-[4-[4-amino-7-[1-[1-[(1S,2S)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]cyclopropanecarbonyl]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(C(=O)[C@H]6C[C@H]6C6CCN(c7cccc8c7C(=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/C52H52F3N11O8S/c1-27(28-6-9-32(53)10-7-28)74-41-22-30(8-11-38(41)61-75(72,73)52(54)55)45-44-46(62(2)60-45)37(25-57-47(44)56)31-24-58-65(26-31)33-16-20-64(21-17-33)49(69)36-23-35(36)29-14-18-63(19-15-29)39-5-3-4-34-43(39)51(71)66(50(34)70)40-12-13-42(67)59-48(40)68/h3-11,22,24-27,29,33,35-36,40,52,61H,12-21,23H2,1-2H3,(H2,56,57)(H,59,67,68)/t27-,35-,36-,40?/m0/s1
InChIKeyPYBGLRKKKSTUIR-AVFYAHPBSA-N
MW1048.12 g/mol
LogP6.44
Rot. Bonds13

About N-[4-[4-amino-7-[1-[1-[(1S,2S)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]cyclopropanecarbonyl]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-[(1S,2S)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]cyclopropanecarbonyl]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 168946019) has the molecular formula C52H52F3N11O8S and a molecular weight of 1048.12 g/mol. Its IUPAC name is N-[4-[4-amino-7-[1-[1-[(1S,2S)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]cyclopropanecarbonyl]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-[(1S,2S)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]cyclopropanecarbonyl]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 CID168946019
Molecular FormulaC52H52F3N11O8S
Molecular Weight1048.12 g/mol
Exact Mass1047.37
IUPAC NameN-[4-[4-amino-7-[1-[1-[(1S,2S)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]cyclopropanecarbonyl]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(C(=O)[C@H]6C[C@H]6C6CCN(c7cccc8c7C(=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/C52H52F3N11O8S/c1-27(28-6-9-32(53)10-7-28)74-41-22-30(8-11-38(41)61-75(72,73)52(54)55)45-44-46(62(2)60-45)37(25-57-47(44)56)31-24-58-65(26-31)33-16-20-64(21-17-33)49(69)36-23-35(36)29-14-18-63(19-15-29)39-5-3-4-34-43(39)51(71)66(50(34)70)40-12-13-42(67)59-48(40)68/h3-11,22,24-27,29,33,35-36,40,52,61H,12-21,23H2,1-2H3,(H2,56,57)(H,59,67,68)/t27-,35-,36-,40?/m0/s1
InChIKeyPYBGLRKKKSTUIR-AVFYAHPBSA-N
XLogP6.44
TPSA237.05 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.12
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[4-[4-amino-7-[1-[1-[(1S,2S)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]cyclopropanecarbonyl]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-[(1S,2S)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]cyclopropanecarbonyl]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-[(1S,2S)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]cyclopropanecarbonyl]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 168946019) is N-[4-[4-amino-7-[1-[1-[(1S,2S)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]cyclopropanecarbonyl]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-[(1S,2S)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]cyclopropanecarbonyl]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-[(1S,2S)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]cyclopropanecarbonyl]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)[C@H]6C[C@H]6C6CCN(c7cccc8c7C(=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-[(1S,2S)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]cyclopropanecarbonyl]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 PYBGLRKKKSTUIR-AVFYAHPBSA-N. The full InChI is InChI=1S/C52H52F3N11O8S/c1-27(28-6-9-32(53)10-7-28)74-41-22-30(8-11-38(41)61-75(72,73)52(54)55)45-44-46(62(2)60-45)37(25-57-47(44)56)31-24-58-65(26-31)33-16-20-64(21-17-33)49(69)36-23-35(36)29-14-18-63(19-15-29)39-5-3-4-34-43(39)51(71)66(50(34)70)40-12-13-42(67)59-48(40)68/h3-11,22,24-27,29,33,35-36,40,52,61H,12-21,23H2,1-2H3,(H2,56,57)(H,59,67,68)/t27-,35-,36-,40?/m0/s1.
What are the key properties of N-[4-[4-amino-7-[1-[1-[(1S,2S)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]cyclopropanecarbonyl]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-[(1S,2S)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]cyclopropanecarbonyl]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 1048.12 g/mol, XLogP of 6.44, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[1-[1-[(1S,2S)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]cyclopropanecarbonyl]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 168946019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).