N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]triazol-4-yl]butanamide

C47H47F2N9O7 — CID 146294040

IUPACN-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]triazol-4-yl]butanamide
SMILESCn1cc(-c2cc(NC(=O)CCCc3cn(CCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O
InChIInChI=1S/C47H47F2N9O7/c1-56-27-34(31-20-22-51-43(31)47(56)64)33-25-29(15-18-38(33)65-39-17-14-28(48)24-35(39)49)52-40(59)13-8-10-30-26-57(55-54-30)23-7-5-3-2-4-6-21-50-36-12-9-11-32-42(36)46(63)58(45(32)62)37-16-19-41(60)53-44(37)61/h9,11-12,14-15,17-18,20,22,24-27,37,50-51H,2-8,10,13,16,19,21,23H2,1H3,(H,52,59)(H,53,60,61)
InChIKeyJBIWSLDVBUUAFV-UHFFFAOYSA-N
MW887.94 g/mol
LogP7.01
Rot. Bonds19

About N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]triazol-4-yl]butanamide

N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]triazol-4-yl]butanamide (PubChem CID 146294040) has the molecular formula C47H47F2N9O7 and a molecular weight of 887.94 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]triazol-4-yl]butanamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]triazol-4-yl]butanamide
PubChem CID146294040
Molecular FormulaC47H47F2N9O7
Molecular Weight887.94 g/mol
Exact Mass887.36
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]triazol-4-yl]butanamide
SMILESCn1cc(-c2cc(NC(=O)CCCc3cn(CCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O
InChIInChI=1S/C47H47F2N9O7/c1-56-27-34(31-20-22-51-43(31)47(56)64)33-25-29(15-18-38(33)65-39-17-14-28(48)24-35(39)49)52-40(59)13-8-10-30-26-57(55-54-30)23-7-5-3-2-4-6-21-50-36-12-9-11-32-42(36)46(63)58(45(32)62)37-16-19-41(60)53-44(37)61/h9,11-12,14-15,17-18,20,22,24-27,37,50-51H,2-8,10,13,16,19,21,23H2,1H3,(H,52,59)(H,53,60,61)
InChIKeyJBIWSLDVBUUAFV-UHFFFAOYSA-N
XLogP7.01
TPSA202.41 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.94
LogP ≤ 57.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]triazol-4-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]triazol-4-yl]butanamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]triazol-4-yl]butanamide (CID 146294040) is N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]triazol-4-yl]butanamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]triazol-4-yl]butanamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]triazol-4-yl]butanamide is Cn1cc(-c2cc(NC(=O)CCCc3cn(CCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]triazol-4-yl]butanamide?
The InChIKey is JBIWSLDVBUUAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47F2N9O7/c1-56-27-34(31-20-22-51-43(31)47(56)64)33-25-29(15-18-38(33)65-39-17-14-28(48)24-35(39)49)52-40(59)13-8-10-30-26-57(55-54-30)23-7-5-3-2-4-6-21-50-36-12-9-11-32-42(36)46(63)58(45(32)62)37-16-19-41(60)53-44(37)61/h9,11-12,14-15,17-18,20,22,24-27,37,50-51H,2-8,10,13,16,19,21,23H2,1H3,(H,52,59)(H,53,60,61).
What are the key properties of N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]triazol-4-yl]butanamide?
N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]triazol-4-yl]butanamide has a molecular weight of 887.94 g/mol, XLogP of 7.01, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]triazol-4-yl]butanamide is sourced from PubChem (CID 146294040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).