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

C50H54F2N8O7 — CID 146293980

IUPACN-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[8-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]octyl]triazol-4-yl]butanamide
SMILESCn1cc(-c2cc(NC(=O)CCCc3cn(CCCCCCCCOCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)nn3)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O
InChIInChI=1S/C50H54F2N8O7/c1-58-30-40(36-22-23-53-47(36)50(58)65)38-28-34(17-20-43(38)67-44-19-16-33(51)27-41(44)52)54-45(61)15-9-13-35-29-59(57-56-35)24-6-4-2-3-5-7-25-66-26-10-12-32-11-8-14-37-39(32)31-60(49(37)64)42-18-21-46(62)55-48(42)63/h8,11,14,16-17,19-20,22-23,27-30,42,53H,2-7,9-10,12-13,15,18,21,24-26,31H2,1H3,(H,54,61)(H,55,62,63)
InChIKeyQKVKOBNKSIDWSL-UHFFFAOYSA-N
MW917.03 g/mol
LogP7.91
Rot. Bonds22

About N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[8-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]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-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]octyl]triazol-4-yl]butanamide (PubChem CID 146293980) has the molecular formula C50H54F2N8O7 and a molecular weight of 917.03 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-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]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-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]octyl]triazol-4-yl]butanamide
PubChem CID146293980
Molecular FormulaC50H54F2N8O7
Molecular Weight917.03 g/mol
Exact Mass916.41
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[8-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]octyl]triazol-4-yl]butanamide
SMILESCn1cc(-c2cc(NC(=O)CCCc3cn(CCCCCCCCOCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)nn3)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O
InChIInChI=1S/C50H54F2N8O7/c1-58-30-40(36-22-23-53-47(36)50(58)65)38-28-34(17-20-43(38)67-44-19-16-33(51)27-41(44)52)54-45(61)15-9-13-35-29-59(57-56-35)24-6-4-2-3-5-7-25-66-26-10-12-32-11-8-14-37-39(32)31-60(49(37)64)42-18-21-46(62)55-48(42)63/h8,11,14,16-17,19-20,22-23,27-30,42,53H,2-7,9-10,12-13,15,18,21,24-26,31H2,1H3,(H,54,61)(H,55,62,63)
InChIKeyQKVKOBNKSIDWSL-UHFFFAOYSA-N
XLogP7.91
TPSA182.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.03
LogP ≤ 57.91
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'}

Analyze N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[8-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]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-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]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-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]octyl]triazol-4-yl]butanamide (CID 146293980) is N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[8-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]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-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]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-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]octyl]triazol-4-yl]butanamide is Cn1cc(-c2cc(NC(=O)CCCc3cn(CCCCCCCCOCCCc4cccc5c4CN(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-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]octyl]triazol-4-yl]butanamide?
The InChIKey is QKVKOBNKSIDWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54F2N8O7/c1-58-30-40(36-22-23-53-47(36)50(58)65)38-28-34(17-20-43(38)67-44-19-16-33(51)27-41(44)52)54-45(61)15-9-13-35-29-59(57-56-35)24-6-4-2-3-5-7-25-66-26-10-12-32-11-8-14-37-39(32)31-60(49(37)64)42-18-21-46(62)55-48(42)63/h8,11,14,16-17,19-20,22-23,27-30,42,53H,2-7,9-10,12-13,15,18,21,24-26,31H2,1H3,(H,54,61)(H,55,62,63).
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-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]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-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]octyl]triazol-4-yl]butanamide has a molecular weight of 917.03 g/mol, XLogP of 7.91, 22 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-[8-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]octyl]triazol-4-yl]butanamide is sourced from PubChem (CID 146293980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).