N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecyl]triazol-4-yl]butanamide

C50H53F2N9O7 — CID 146294012

IUPACN-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecyl]triazol-4-yl]butanamide
SMILESCn1cc(-c2cc(NC(=O)CCCc3cn(CCCCCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O
InChIInChI=1S/C50H53F2N9O7/c1-59-30-37(34-23-25-54-46(34)50(59)67)36-28-32(18-21-41(36)68-42-20-17-31(51)27-38(42)52)55-43(62)16-11-13-33-29-60(58-57-33)26-10-8-6-4-2-3-5-7-9-24-53-39-15-12-14-35-45(39)49(66)61(48(35)65)40-19-22-44(63)56-47(40)64/h12,14-15,17-18,20-21,23,25,27-30,40,53-54H,2-11,13,16,19,22,24,26H2,1H3,(H,55,62)(H,56,63,64)
InChIKeyCWLDDNDMWRNYKZ-UHFFFAOYSA-N
MW930.03 g/mol
LogP8.18
Rot. Bonds22

About N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecyl]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-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecyl]triazol-4-yl]butanamide (PubChem CID 146294012) has the molecular formula C50H53F2N9O7 and a molecular weight of 930.03 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-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecyl]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-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecyl]triazol-4-yl]butanamide
PubChem CID146294012
Molecular FormulaC50H53F2N9O7
Molecular Weight930.03 g/mol
Exact Mass929.40
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecyl]triazol-4-yl]butanamide
SMILESCn1cc(-c2cc(NC(=O)CCCc3cn(CCCCCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O
InChIInChI=1S/C50H53F2N9O7/c1-59-30-37(34-23-25-54-46(34)50(59)67)36-28-32(18-21-41(36)68-42-20-17-31(51)27-38(42)52)55-43(62)16-11-13-33-29-60(58-57-33)26-10-8-6-4-2-3-5-7-9-24-53-39-15-12-14-35-45(39)49(66)61(48(35)65)40-19-22-44(63)56-47(40)64/h12,14-15,17-18,20-21,23,25,27-30,40,53-54H,2-11,13,16,19,22,24,26H2,1H3,(H,55,62)(H,56,63,64)
InChIKeyCWLDDNDMWRNYKZ-UHFFFAOYSA-N
XLogP8.18
TPSA202.41 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.03
LogP ≤ 58.18
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-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecyl]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-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecyl]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-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecyl]triazol-4-yl]butanamide (CID 146294012) is N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-4-[1-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecyl]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-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecyl]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-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecyl]triazol-4-yl]butanamide is Cn1cc(-c2cc(NC(=O)CCCc3cn(CCCCCCCCCCCNc4cccc5c4C(=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-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecyl]triazol-4-yl]butanamide?
The InChIKey is CWLDDNDMWRNYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53F2N9O7/c1-59-30-37(34-23-25-54-46(34)50(59)67)36-28-32(18-21-41(36)68-42-20-17-31(51)27-38(42)52)55-43(62)16-11-13-33-29-60(58-57-33)26-10-8-6-4-2-3-5-7-9-24-53-39-15-12-14-35-45(39)49(66)61(48(35)65)40-19-22-44(63)56-47(40)64/h12,14-15,17-18,20-21,23,25,27-30,40,53-54H,2-11,13,16,19,22,24,26H2,1H3,(H,55,62)(H,56,63,64).
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-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecyl]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-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecyl]triazol-4-yl]butanamide has a molecular weight of 930.03 g/mol, XLogP of 8.18, 22 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-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecyl]triazol-4-yl]butanamide is sourced from PubChem (CID 146294012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).