(E)-N'-[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide

C26H32FN5O4 — CID 170078473

IUPAC(E)-N'-[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
SMILESCC(C)COc1c(F)cnc2cc(Cn3cccc(NC(=O)CCC/C=C/C(=O)N(C)C)c3=O)[nH]c12
InChIInChI=1S/C26H32FN5O4/c1-17(2)16-36-25-19(27)14-28-21-13-18(29-24(21)25)15-32-12-8-9-20(26(32)35)30-22(33)10-6-5-7-11-23(34)31(3)4/h7-9,11-14,17,29H,5-6,10,15-16H2,1-4H3,(H,30,33)/b11-7+
InChIKeyDIJFDRGGTLAPLR-YRNVUSSQSA-N
MW497.57 g/mol
LogP3.70
Rot. Bonds11

About (E)-N'-[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide

(E)-N'-[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide (PubChem CID 170078473) has the molecular formula C26H32FN5O4 and a molecular weight of 497.57 g/mol. Its IUPAC name is (E)-N'-[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide.

Molecular Properties

Compound Name(E)-N'-[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
PubChem CID170078473
Molecular FormulaC26H32FN5O4
Molecular Weight497.57 g/mol
Exact Mass497.24
IUPAC Name(E)-N'-[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
SMILESCC(C)COc1c(F)cnc2cc(Cn3cccc(NC(=O)CCC/C=C/C(=O)N(C)C)c3=O)[nH]c12
InChIInChI=1S/C26H32FN5O4/c1-17(2)16-36-25-19(27)14-28-21-13-18(29-24(21)25)15-32-12-8-9-20(26(32)35)30-22(33)10-6-5-7-11-23(34)31(3)4/h7-9,11-14,17,29H,5-6,10,15-16H2,1-4H3,(H,30,33)/b11-7+
InChIKeyDIJFDRGGTLAPLR-YRNVUSSQSA-N
XLogP3.70
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N'-[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N'-[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?
The IUPAC name of (E)-N'-[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide (CID 170078473) is (E)-N'-[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide.
What is the SMILES notation for (E)-N'-[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?
The canonical SMILES for (E)-N'-[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide is CC(C)COc1c(F)cnc2cc(Cn3cccc(NC(=O)CCC/C=C/C(=O)N(C)C)c3=O)[nH]c12.
What is the InChIKey of (E)-N'-[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?
The InChIKey is DIJFDRGGTLAPLR-YRNVUSSQSA-N. The full InChI is InChI=1S/C26H32FN5O4/c1-17(2)16-36-25-19(27)14-28-21-13-18(29-24(21)25)15-32-12-8-9-20(26(32)35)30-22(33)10-6-5-7-11-23(34)31(3)4/h7-9,11-14,17,29H,5-6,10,15-16H2,1-4H3,(H,30,33)/b11-7+.
What are the key properties of (E)-N'-[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?
(E)-N'-[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide has a molecular weight of 497.57 g/mol, XLogP of 3.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide is sourced from PubChem (CID 170078473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).