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

C37H36F3N9O7S — CID 168946185

IUPACN-[4-[4-amino-7-[1-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1,1-difluoromethanesulfonamide
SMILESCn1nc(-c2ccc(NS(=O)(=O)C(F)F)c(F)c2)c2c(N)ncc(-c3cnn(CCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)c21
InChIInChI=1S/C37H36F3N9O7S/c1-47-32-23(18-42-33(41)30(32)31(45-47)20-10-11-25(24(38)16-20)46-57(54,55)37(39)40)21-17-43-48(19-21)14-5-3-2-4-6-15-56-27-9-7-8-22-29(27)36(53)49(35(22)52)26-12-13-28(50)44-34(26)51/h7-11,16-19,26,37,46H,2-6,12-15H2,1H3,(H2,41,42)(H,44,50,51)
InChIKeyUWGBAVDAOGIXEO-UHFFFAOYSA-N
MW807.81 g/mol
LogP4.62
Rot. Bonds15

About N-[4-[4-amino-7-[1-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1,1-difluoromethanesulfonamide

N-[4-[4-amino-7-[1-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1,1-difluoromethanesulfonamide (PubChem CID 168946185) has the molecular formula C37H36F3N9O7S and a molecular weight of 807.81 g/mol. Its IUPAC name is N-[4-[4-amino-7-[1-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[1-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1,1-difluoromethanesulfonamide
PubChem CID168946185
Molecular FormulaC37H36F3N9O7S
Molecular Weight807.81 g/mol
Exact Mass807.24
IUPAC NameN-[4-[4-amino-7-[1-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1,1-difluoromethanesulfonamide
SMILESCn1nc(-c2ccc(NS(=O)(=O)C(F)F)c(F)c2)c2c(N)ncc(-c3cnn(CCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)c21
InChIInChI=1S/C37H36F3N9O7S/c1-47-32-23(18-42-33(41)30(32)31(45-47)20-10-11-25(24(38)16-20)46-57(54,55)37(39)40)21-17-43-48(19-21)14-5-3-2-4-6-15-56-27-9-7-8-22-29(27)36(53)49(35(22)52)26-12-13-28(50)44-34(26)51/h7-11,16-19,26,37,46H,2-6,12-15H2,1H3,(H2,41,42)(H,44,50,51)
InChIKeyUWGBAVDAOGIXEO-UHFFFAOYSA-N
XLogP4.62
TPSA213.50 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.81
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[4-[4-amino-7-[1-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1,1-difluoromethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[1-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1,1-difluoromethanesulfonamide?
The IUPAC name of N-[4-[4-amino-7-[1-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1,1-difluoromethanesulfonamide (CID 168946185) is N-[4-[4-amino-7-[1-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-[4-[4-amino-7-[1-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-[4-[4-amino-7-[1-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1,1-difluoromethanesulfonamide is Cn1nc(-c2ccc(NS(=O)(=O)C(F)F)c(F)c2)c2c(N)ncc(-c3cnn(CCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)c21.
What is the InChIKey of N-[4-[4-amino-7-[1-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1,1-difluoromethanesulfonamide?
The InChIKey is UWGBAVDAOGIXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F3N9O7S/c1-47-32-23(18-42-33(41)30(32)31(45-47)20-10-11-25(24(38)16-20)46-57(54,55)37(39)40)21-17-43-48(19-21)14-5-3-2-4-6-15-56-27-9-7-8-22-29(27)36(53)49(35(22)52)26-12-13-28(50)44-34(26)51/h7-11,16-19,26,37,46H,2-6,12-15H2,1H3,(H2,41,42)(H,44,50,51).
What are the key properties of N-[4-[4-amino-7-[1-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1,1-difluoromethanesulfonamide?
N-[4-[4-amino-7-[1-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1,1-difluoromethanesulfonamide has a molecular weight of 807.81 g/mol, XLogP of 4.62, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[1-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 168946185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).