N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide

C39H36F2N6O7 — CID 146293997

About N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide

N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide (PubChem CID 146293997) has the molecular formula C39H36F2N6O7 and a molecular weight of 738.75 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]-6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide.

Molecular Properties

• Compound Name: N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide
• PubChem CID: 146293997
• Molecular Formula: C39H36F2N6O7
• Molecular Weight: 738.75 g/mol
• Exact Mass: 738.26
• IUPAC Name: N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide
• SMILES: Cn1cc(-c2cc(NC(=O)CCCCCNc3ccc4c(c3)C(=O)N(C3CCC(O)NC3=O)C4=O)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O
• InChI: InChI=1S/C39H36F2N6O7/c1-46-20-28(24-14-16-43-35(24)39(46)53)26-19-23(8-12-31(26)54-32-11-6-21(40)17-29(32)41)44-33(48)5-3-2-4-15-42-22-7-9-25-27(18-22)38(52)47(37(25)51)30-10-13-34(49)45-36(30)50/h6-9,11-12,14,16-20,30,34,42-43,49H,2-5,10,13,15H2,1H3,(H,44,48)(H,45,50)
• InChIKey: JQABWDGGBCCFLO-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 174.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.75
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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]-6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide?

The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide (CID 146293997) is N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide.

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]-6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide?

The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide is Cn1cc(-c2cc(NC(=O)CCCCCNc3ccc4c(c3)C(=O)N(C3CCC(O)NC3=O)C4=O)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]-6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide?

The InChIKey is JQABWDGGBCCFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F2N6O7/c1-46-20-28(24-14-16-43-35(24)39(46)53)26-19-23(8-12-31(26)54-32-11-6-21(40)17-29(32)41)44-33(48)5-3-2-4-15-42-22-7-9-25-27(18-22)38(52)47(37(25)51)30-10-13-34(49)45-36(30)50/h6-9,11-12,14,16-20,30,34,42-43,49H,2-5,10,13,15H2,1H3,(H,44,48)(H,45,50).

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]-6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide?

N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide has a molecular weight of 738.75 g/mol, XLogP of 5.41, 12 rotatable bonds, 5 hydrogen bond donors, and 9 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]-6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide is sourced from PubChem (CID 146293997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).