4-[5-dimethylphosphoryl-3-(4-fluoro-2,6-dimethylphenoxy)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C25H27FN3O4PS — CID 167434064

About 4-[5-dimethylphosphoryl-3-(4-fluoro-2,6-dimethylphenoxy)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

4-[5-dimethylphosphoryl-3-(4-fluoro-2,6-dimethylphenoxy)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 167434064) has the molecular formula C25H27FN3O4PS and a molecular weight of 515.55 g/mol. Its IUPAC name is 4-[5-dimethylphosphoryl-3-(4-fluoro-2,6-dimethylphenoxy)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[5-dimethylphosphoryl-3-(4-fluoro-2,6-dimethylphenoxy)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• PubChem CID: 167434064
• Molecular Formula: C25H27FN3O4PS
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.14
• IUPAC Name: 4-[5-dimethylphosphoryl-3-(4-fluoro-2,6-dimethylphenoxy)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• SMILES: CCNC(=O)c1cc2c(-c3sc(P(C)(C)=O)cc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
• InChI: InChI=1S/C25H27FN3O4PS/c1-7-27-24(30)18-10-16-17(12-29(4)25(31)21(16)28-18)23-19(11-20(35-23)34(5,6)32)33-22-13(2)8-15(26)9-14(22)3/h8-12,28H,7H2,1-6H3,(H,27,30)
• InChIKey: AXRSMJYYYZUXQG-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-dimethylphosphoryl-3-(4-fluoro-2,6-dimethylphenoxy)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The IUPAC name of 4-[5-dimethylphosphoryl-3-(4-fluoro-2,6-dimethylphenoxy)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 167434064) is 4-[5-dimethylphosphoryl-3-(4-fluoro-2,6-dimethylphenoxy)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

What is the SMILES notation for 4-[5-dimethylphosphoryl-3-(4-fluoro-2,6-dimethylphenoxy)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The canonical SMILES for 4-[5-dimethylphosphoryl-3-(4-fluoro-2,6-dimethylphenoxy)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CCNC(=O)c1cc2c(-c3sc(P(C)(C)=O)cc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1.

What is the InChIKey of 4-[5-dimethylphosphoryl-3-(4-fluoro-2,6-dimethylphenoxy)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The InChIKey is AXRSMJYYYZUXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN3O4PS/c1-7-27-24(30)18-10-16-17(12-29(4)25(31)21(16)28-18)23-19(11-20(35-23)34(5,6)32)33-22-13(2)8-15(26)9-14(22)3/h8-12,28H,7H2,1-6H3,(H,27,30).

What are the key properties of 4-[5-dimethylphosphoryl-3-(4-fluoro-2,6-dimethylphenoxy)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

4-[5-dimethylphosphoryl-3-(4-fluoro-2,6-dimethylphenoxy)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 515.55 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-dimethylphosphoryl-3-(4-fluoro-2,6-dimethylphenoxy)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 167434064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).