N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]pentyl]triazol-4-yl]butanamide

C47H44F2N8O7 — CID 146294024

IUPACN-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]pentyl]triazol-4-yl]butanamide
SMILESCn1cc(-c2cc(NC(=O)CCCc3cn(CCCCCOCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)nn3)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O
InChIInChI=1S/C47H44F2N8O7/c1-55-27-37(33-19-20-50-44(33)47(55)62)35-25-31(14-17-40(35)64-41-16-13-30(48)24-38(41)49)51-42(58)12-6-10-32-26-56(54-53-32)21-3-2-4-22-63-23-7-9-29-8-5-11-34-36(29)28-57(46(34)61)39-15-18-43(59)52-45(39)60/h5,8,11,13-14,16-17,19-20,24-27,39,50H,2-4,6,10,12,15,18,21-23,28H2,1H3,(H,51,58)(H,52,59,60)
InChIKeySCRJMXMFYJEWCH-UHFFFAOYSA-N
MW870.91 g/mol
LogP6.16
Rot. Bonds16

About N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]pentyl]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-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]pentyl]triazol-4-yl]butanamide (PubChem CID 146294024) has the molecular formula C47H44F2N8O7 and a molecular weight of 870.91 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-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]pentyl]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-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]pentyl]triazol-4-yl]butanamide
PubChem CID146294024
Molecular FormulaC47H44F2N8O7
Molecular Weight870.91 g/mol
Exact Mass870.33
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]pentyl]triazol-4-yl]butanamide
SMILESCn1cc(-c2cc(NC(=O)CCCc3cn(CCCCCOCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)nn3)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O
InChIInChI=1S/C47H44F2N8O7/c1-55-27-37(33-19-20-50-44(33)47(55)62)35-25-31(14-17-40(35)64-41-16-13-30(48)24-38(41)49)51-42(58)12-6-10-32-26-56(54-53-32)21-3-2-4-22-63-23-7-9-29-8-5-11-34-36(29)28-57(46(34)61)39-15-18-43(59)52-45(39)60/h5,8,11,13-14,16-17,19-20,24-27,39,50H,2-4,6,10,12,15,18,21-23,28H2,1H3,(H,51,58)(H,52,59,60)
InChIKeySCRJMXMFYJEWCH-UHFFFAOYSA-N
XLogP6.16
TPSA182.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.91
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]pentyl]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-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]pentyl]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-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]pentyl]triazol-4-yl]butanamide (CID 146294024) is N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]pentyl]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-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]pentyl]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-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]pentyl]triazol-4-yl]butanamide is Cn1cc(-c2cc(NC(=O)CCCc3cn(CCCCCOCC#Cc4cccc5c4CN(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-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]pentyl]triazol-4-yl]butanamide?
The InChIKey is SCRJMXMFYJEWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44F2N8O7/c1-55-27-37(33-19-20-50-44(33)47(55)62)35-25-31(14-17-40(35)64-41-16-13-30(48)24-38(41)49)51-42(58)12-6-10-32-26-56(54-53-32)21-3-2-4-22-63-23-7-9-29-8-5-11-34-36(29)28-57(46(34)61)39-15-18-43(59)52-45(39)60/h5,8,11,13-14,16-17,19-20,24-27,39,50H,2-4,6,10,12,15,18,21-23,28H2,1H3,(H,51,58)(H,52,59,60).
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-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]pentyl]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-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]pentyl]triazol-4-yl]butanamide has a molecular weight of 870.91 g/mol, XLogP of 6.16, 16 rotatable bonds, 3 hydrogen bond donors, and 11 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-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]pentyl]triazol-4-yl]butanamide is sourced from PubChem (CID 146294024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).