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

C46H42F2N8O6 — CID 146293996

IUPACN-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]triazol-4-yl]butanamide
SMILESCn1cc(-c2cc(NC(=O)CCCc3cn(CCCCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)nn3)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O
InChIInChI=1S/C46H42F2N8O6/c1-54-26-36(32-20-21-49-43(32)46(54)61)34-24-30(15-18-39(34)62-40-17-14-29(47)23-37(40)48)50-41(57)13-8-11-31-25-55(53-52-31)22-6-4-2-3-5-9-28-10-7-12-33-35(28)27-56(45(33)60)38-16-19-42(58)51-44(38)59/h7,10,12,14-15,17-18,20-21,23-26,38,49H,2-4,6,8,11,13,16,19,22,27H2,1H3,(H,50,57)(H,51,58,59)
InChIKeyKZEVWVSBBFPYRU-UHFFFAOYSA-N
MW840.89 g/mol
LogP6.53
Rot. Bonds14

About N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]triazol-4-yl]butanamide (PubChem CID 146293996) has the molecular formula C46H42F2N8O6 and a molecular weight of 840.89 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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]triazol-4-yl]butanamide
PubChem CID146293996
Molecular FormulaC46H42F2N8O6
Molecular Weight840.89 g/mol
Exact Mass840.32
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]triazol-4-yl]butanamide
SMILESCn1cc(-c2cc(NC(=O)CCCc3cn(CCCCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)nn3)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O
InChIInChI=1S/C46H42F2N8O6/c1-54-26-36(32-20-21-49-43(32)46(54)61)34-24-30(15-18-39(34)62-40-17-14-29(47)23-37(40)48)50-41(57)13-8-11-31-25-55(53-52-31)22-6-4-2-3-5-9-28-10-7-12-33-35(28)27-56(45(33)60)38-16-19-42(58)51-44(38)59/h7,10,12,14-15,17-18,20-21,23-26,38,49H,2-4,6,8,11,13,16,19,22,27H2,1H3,(H,50,57)(H,51,58,59)
InChIKeyKZEVWVSBBFPYRU-UHFFFAOYSA-N
XLogP6.53
TPSA173.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.89
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

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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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]triazol-4-yl]butanamide (CID 146293996) is N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]triazol-4-yl]butanamide is Cn1cc(-c2cc(NC(=O)CCCc3cn(CCCCCC#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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]triazol-4-yl]butanamide?
The InChIKey is KZEVWVSBBFPYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42F2N8O6/c1-54-26-36(32-20-21-49-43(32)46(54)61)34-24-30(15-18-39(34)62-40-17-14-29(47)23-37(40)48)50-41(57)13-8-11-31-25-55(53-52-31)22-6-4-2-3-5-9-28-10-7-12-33-35(28)27-56(45(33)60)38-16-19-42(58)51-44(38)59/h7,10,12,14-15,17-18,20-21,23-26,38,49H,2-4,6,8,11,13,16,19,22,27H2,1H3,(H,50,57)(H,51,58,59).
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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]triazol-4-yl]butanamide has a molecular weight of 840.89 g/mol, XLogP of 6.53, 14 rotatable bonds, 3 hydrogen bond donors, and 10 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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]triazol-4-yl]butanamide is sourced from PubChem (CID 146293996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).