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

C51H46F3N11O8S — CID 168946122

IUPACN-[4-[4-amino-7-[1-[1-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]benzoyl]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)c6ccc(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/C51H46F3N11O8S/c1-27(29-10-13-33(52)14-11-29)73-40-22-31(12-15-37(40)61-74(71,72)51(53)54)44-43-45(62(2)60-44)36(25-57-46(43)55)32-24-58-64(26-32)34-18-20-63(21-19-34)48(68)30-8-6-28(7-9-30)23-56-38-5-3-4-35-42(38)50(70)65(49(35)69)39-16-17-41(66)59-47(39)67/h3-15,22,24-27,34,39,51,56,61H,16-21,23H2,1-2H3,(H2,55,57)(H,59,66,67)/t27-,39?/m0/s1
InChIKeyVBQYVFQRWPDVJJ-AMMNVMIRSA-N
MW1030.06 g/mol
LogP6.82
Rot. Bonds14

About N-[4-[4-amino-7-[1-[1-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]benzoyl]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]benzoyl]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 168946122) has the molecular formula C51H46F3N11O8S and a molecular weight of 1030.06 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]benzoyl]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]benzoyl]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 CID168946122
Molecular FormulaC51H46F3N11O8S
Molecular Weight1030.06 g/mol
Exact Mass1029.32
IUPAC NameN-[4-[4-amino-7-[1-[1-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]benzoyl]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)c6ccc(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/C51H46F3N11O8S/c1-27(29-10-13-33(52)14-11-29)73-40-22-31(12-15-37(40)61-74(71,72)51(53)54)44-43-45(62(2)60-44)36(25-57-46(43)55)32-24-58-64(26-32)34-18-20-63(21-19-34)48(68)30-8-6-28(7-9-30)23-56-38-5-3-4-35-42(38)50(70)65(49(35)69)39-16-17-41(66)59-47(39)67/h3-15,22,24-27,34,39,51,56,61H,16-21,23H2,1-2H3,(H2,55,57)(H,59,66,67)/t27-,39?/m0/s1
InChIKeyVBQYVFQRWPDVJJ-AMMNVMIRSA-N
XLogP6.82
TPSA245.84 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.06
LogP ≤ 56.82
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]benzoyl]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]benzoyl]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]benzoyl]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 168946122) is N-[4-[4-amino-7-[1-[1-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]benzoyl]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]benzoyl]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]benzoyl]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)c6ccc(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]benzoyl]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 VBQYVFQRWPDVJJ-AMMNVMIRSA-N. The full InChI is InChI=1S/C51H46F3N11O8S/c1-27(29-10-13-33(52)14-11-29)73-40-22-31(12-15-37(40)61-74(71,72)51(53)54)44-43-45(62(2)60-44)36(25-57-46(43)55)32-24-58-64(26-32)34-18-20-63(21-19-34)48(68)30-8-6-28(7-9-30)23-56-38-5-3-4-35-42(38)50(70)65(49(35)69)39-16-17-41(66)59-47(39)67/h3-15,22,24-27,34,39,51,56,61H,16-21,23H2,1-2H3,(H2,55,57)(H,59,66,67)/t27-,39?/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]benzoyl]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]benzoyl]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 1030.06 g/mol, XLogP of 6.82, 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-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]benzoyl]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 168946122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).