(E)-N'-[1-[[7-(2,2-difluoroethoxy)-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate

C25H28F3N5O6 — CID 153403072

About (E)-N'-[1-[[7-(2,2-difluoroethoxy)-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate

(E)-N'-[1-[[7-(2,2-difluoroethoxy)-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate (PubChem CID 153403072) has the molecular formula C25H28F3N5O6 and a molecular weight of 551.52 g/mol. Its IUPAC name is (E)-N'-[1-[[7-(2,2-difluoroethoxy)-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate.

Molecular Properties

• Compound Name: (E)-N'-[1-[[7-(2,2-difluoroethoxy)-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate
• PubChem CID: 153403072
• Molecular Formula: C25H28F3N5O6
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.20
• IUPAC Name: (E)-N'-[1-[[7-(2,2-difluoroethoxy)-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate
• SMILES: COC(N)=O.NC(=O)/C=C/CCCC(=O)Nc1cccn(Cc2cc3cc(F)cc(OCC(F)F)c3[nH]2)c1=O
• InChI: InChI=1S/C23H23F3N4O4.C2H5NO2/c24-15-9-14-10-16(28-22(14)18(11-15)34-13-19(25)26)12-30-8-4-5-17(23(30)33)29-21(32)7-3-1-2-6-20(27)31;1-5-2(3)4/h2,4-6,8-11,19,28H,1,3,7,12-13H2,(H2,27,31)(H,29,32);1H3,(H2,3,4)/b6-2+
• InChIKey: FLOSIPQVQYPMSV-LKZNWTOYSA-N
• XLogP: 3.02
• TPSA: 171.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[1-[[7-(2,2-difluoroethoxy)-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate?

The IUPAC name of (E)-N'-[1-[[7-(2,2-difluoroethoxy)-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate (CID 153403072) is (E)-N'-[1-[[7-(2,2-difluoroethoxy)-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate.

What is the SMILES notation for (E)-N'-[1-[[7-(2,2-difluoroethoxy)-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate?

The canonical SMILES for (E)-N'-[1-[[7-(2,2-difluoroethoxy)-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate is COC(N)=O.NC(=O)/C=C/CCCC(=O)Nc1cccn(Cc2cc3cc(F)cc(OCC(F)F)c3[nH]2)c1=O.

What is the InChIKey of (E)-N'-[1-[[7-(2,2-difluoroethoxy)-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate?

The InChIKey is FLOSIPQVQYPMSV-LKZNWTOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4.C2H5NO2/c24-15-9-14-10-16(28-22(14)18(11-15)34-13-19(25)26)12-30-8-4-5-17(23(30)33)29-21(32)7-3-1-2-6-20(27)31;1-5-2(3)4/h2,4-6,8-11,19,28H,1,3,7,12-13H2,(H2,27,31)(H,29,32);1H3,(H2,3,4)/b6-2+;.

What are the key properties of (E)-N'-[1-[[7-(2,2-difluoroethoxy)-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate?

(E)-N'-[1-[[7-(2,2-difluoroethoxy)-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate has a molecular weight of 551.52 g/mol, XLogP of 3.02, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N'-[1-[[7-(2,2-difluoroethoxy)-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate is sourced from PubChem (CID 153403072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).