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

C27H30FN3O4S — CID 167432801

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

N-ethyl-4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 167432801) has the molecular formula C27H30FN3O4S and a molecular weight of 511.62 g/mol. Its IUPAC name is N-ethyl-4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• PubChem CID: 167432801
• Molecular Formula: C27H30FN3O4S
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.19
• IUPAC Name: N-ethyl-4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• SMILES: CCNC(=O)c1cc2c(-c3sc(CC(C)(C)O)cc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
• InChI: InChI=1S/C27H30FN3O4S/c1-7-29-25(32)20-11-18-19(13-31(6)26(33)22(18)30-20)24-21(10-17(36-24)12-27(4,5)34)35-23-14(2)8-16(28)9-15(23)3/h8-11,13,30,34H,7,12H2,1-6H3,(H,29,32)
• InChIKey: QUWFRDJEACESSL-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 96.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-ethyl-4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 167432801) is N-ethyl-4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

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

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

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

The InChIKey is QUWFRDJEACESSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O4S/c1-7-29-25(32)20-11-18-19(13-31(6)26(33)22(18)30-20)24-21(10-17(36-24)12-27(4,5)34)35-23-14(2)8-16(28)9-15(23)3/h8-11,13,30,34H,7,12H2,1-6H3,(H,29,32).

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

N-ethyl-4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 511.62 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 167432801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).