N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-isocyano-4-oxo-5H-cyclopenta[b]pyridine-6-carboxamide

C29H28FN3O4 — CID 158260734

About N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-isocyano-4-oxo-5H-cyclopenta[b]pyridine-6-carboxamide

N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-isocyano-4-oxo-5H-cyclopenta[b]pyridine-6-carboxamide (PubChem CID 158260734) has the molecular formula C29H28FN3O4 and a molecular weight of 501.56 g/mol. Its IUPAC name is N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-isocyano-4-oxo-5H-cyclopenta[b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-isocyano-4-oxo-5H-cyclopenta[b]pyridine-6-carboxamide
• PubChem CID: 158260734
• Molecular Formula: C29H28FN3O4
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.21
• IUPAC Name: N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-isocyano-4-oxo-5H-cyclopenta[b]pyridine-6-carboxamide
• SMILES: [C-]#[N+]c1cn(-c2cc(C(C)(C)O)ccc2Oc2c(C)cc(F)cc2C)c2c(c1=O)CC(C(=O)NCC)=C2
• InChI: InChI=1S/C29H28FN3O4/c1-7-32-28(35)18-12-21-23(13-18)33(15-22(31-6)26(21)34)24-14-19(29(4,5)36)8-9-25(24)37-27-16(2)10-20(30)11-17(27)3/h8-11,13-15,36H,7,12H2,1-5H3,(H,32,35)
• InChIKey: GHVOEIFVPJMJAZ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 84.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-isocyano-4-oxo-5H-cyclopenta[b]pyridine-6-carboxamide?

The IUPAC name of N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-isocyano-4-oxo-5H-cyclopenta[b]pyridine-6-carboxamide (CID 158260734) is N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-isocyano-4-oxo-5H-cyclopenta[b]pyridine-6-carboxamide.

What is the SMILES notation for N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-isocyano-4-oxo-5H-cyclopenta[b]pyridine-6-carboxamide?

The canonical SMILES for N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-isocyano-4-oxo-5H-cyclopenta[b]pyridine-6-carboxamide is [C-]#[N+]c1cn(-c2cc(C(C)(C)O)ccc2Oc2c(C)cc(F)cc2C)c2c(c1=O)CC(C(=O)NCC)=C2.

What is the InChIKey of N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-isocyano-4-oxo-5H-cyclopenta[b]pyridine-6-carboxamide?

The InChIKey is GHVOEIFVPJMJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O4/c1-7-32-28(35)18-12-21-23(13-18)33(15-22(31-6)26(21)34)24-14-19(29(4,5)36)8-9-25(24)37-27-16(2)10-20(30)11-17(27)3/h8-11,13-15,36H,7,12H2,1-5H3,(H,32,35).

What are the key properties of N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-isocyano-4-oxo-5H-cyclopenta[b]pyridine-6-carboxamide?

N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-isocyano-4-oxo-5H-cyclopenta[b]pyridine-6-carboxamide has a molecular weight of 501.56 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-isocyano-4-oxo-5H-cyclopenta[b]pyridine-6-carboxamide is sourced from PubChem (CID 158260734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).