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

C29H32FN3O4S — CID 155140519

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

7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfanylethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 155140519) has the molecular formula C29H32FN3O4S and a molecular weight of 537.66 g/mol. Its IUPAC name is 7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfanylethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfanylethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
• PubChem CID: 155140519
• Molecular Formula: C29H32FN3O4S
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.21
• IUPAC Name: 7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfanylethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
• SMILES: CSCCNC(=O)c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)c2[nH]1
• InChI: InChI=1S/C29H32FN3O4S/c1-16-11-19(30)12-17(2)26(16)37-24-8-7-18(29(3,4)36)13-20(24)22-15-33(5)28(35)21-14-23(32-25(21)22)27(34)31-9-10-38-6/h7-8,11-15,32,36H,9-10H2,1-6H3,(H,31,34)
• InChIKey: DLFODWCNRZPIEA-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 96.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfanylethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (CID 155140519) is 7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfanylethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.

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

The canonical SMILES for 7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfanylethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is CSCCNC(=O)c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)c2[nH]1.

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

The InChIKey is DLFODWCNRZPIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O4S/c1-16-11-19(30)12-17(2)26(16)37-24-8-7-18(29(3,4)36)13-20(24)22-15-33(5)28(35)21-14-23(32-25(21)22)27(34)31-9-10-38-6/h7-8,11-15,32,36H,9-10H2,1-6H3,(H,31,34).

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

7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfanylethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfanylethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 155140519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).