N'-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-N-[4-[(2-methyl-1,3-dioxoisoindol-4-yl)amino]butyl]hexanediamide

C39H38F2N6O6 — CID 167507910

About N'-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-N-[4-[(2-methyl-1,3-dioxoisoindol-4-yl)amino]butyl]hexanediamide

N'-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-N-[4-[(2-methyl-1,3-dioxoisoindol-4-yl)amino]butyl]hexanediamide (PubChem CID 167507910) has the molecular formula C39H38F2N6O6 and a molecular weight of 724.77 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]-N-[4-[(2-methyl-1,3-dioxoisoindol-4-yl)amino]butyl]hexanediamide.

Molecular Properties

• Compound Name: N'-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-N-[4-[(2-methyl-1,3-dioxoisoindol-4-yl)amino]butyl]hexanediamide
• PubChem CID: 167507910
• Molecular Formula: C39H38F2N6O6
• Molecular Weight: 724.77 g/mol
• Exact Mass: 724.28
• IUPAC Name: N'-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-N-[4-[(2-methyl-1,3-dioxoisoindol-4-yl)amino]butyl]hexanediamide
• SMILES: CN1C(=O)c2cccc(NCCCCNC(=O)CCCCC(=O)Nc3ccc(Oc4ccc(F)cc4F)c(-c4cn(C)c(=O)c5[nH]ccc45)c3)c2C1=O
• InChI: InChI=1S/C39H38F2N6O6/c1-46-22-28(25-16-19-44-36(25)39(46)52)27-21-24(13-15-31(27)53-32-14-12-23(40)20-29(32)41)45-34(49)11-4-3-10-33(48)43-18-6-5-17-42-30-9-7-8-26-35(30)38(51)47(2)37(26)50/h7-9,12-16,19-22,42,44H,3-6,10-11,17-18H2,1-2H3,(H,43,48)(H,45,49)
• InChIKey: INTNMDBNPCZZNH-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 154.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.77
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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]-N-[4-[(2-methyl-1,3-dioxoisoindol-4-yl)amino]butyl]hexanediamide?

The IUPAC name of N'-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-N-[4-[(2-methyl-1,3-dioxoisoindol-4-yl)amino]butyl]hexanediamide (CID 167507910) is N'-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-N-[4-[(2-methyl-1,3-dioxoisoindol-4-yl)amino]butyl]hexanediamide.

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]-N-[4-[(2-methyl-1,3-dioxoisoindol-4-yl)amino]butyl]hexanediamide?

The canonical SMILES for N'-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-N-[4-[(2-methyl-1,3-dioxoisoindol-4-yl)amino]butyl]hexanediamide is CN1C(=O)c2cccc(NCCCCNC(=O)CCCCC(=O)Nc3ccc(Oc4ccc(F)cc4F)c(-c4cn(C)c(=O)c5[nH]ccc45)c3)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]-N-[4-[(2-methyl-1,3-dioxoisoindol-4-yl)amino]butyl]hexanediamide?

The InChIKey is INTNMDBNPCZZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F2N6O6/c1-46-22-28(25-16-19-44-36(25)39(46)52)27-21-24(13-15-31(27)53-32-14-12-23(40)20-29(32)41)45-34(49)11-4-3-10-33(48)43-18-6-5-17-42-30-9-7-8-26-35(30)38(51)47(2)37(26)50/h7-9,12-16,19-22,42,44H,3-6,10-11,17-18H2,1-2H3,(H,43,48)(H,45,49).

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]-N-[4-[(2-methyl-1,3-dioxoisoindol-4-yl)amino]butyl]hexanediamide?

N'-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-N-[4-[(2-methyl-1,3-dioxoisoindol-4-yl)amino]butyl]hexanediamide has a molecular weight of 724.77 g/mol, XLogP of 6.34, 15 rotatable bonds, 4 hydrogen bond donors, and 8 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]-N-[4-[(2-methyl-1,3-dioxoisoindol-4-yl)amino]butyl]hexanediamide is sourced from PubChem (CID 167507910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).