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

C27H30FN3O4S — CID 166949644

About N-ethyl-4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)-4-methylthiophen-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-hydroxypropan-2-yl)-4-methylthiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 166949644) 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-hydroxypropan-2-yl)-4-methylthiophen-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-hydroxypropan-2-yl)-4-methylthiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• PubChem CID: 166949644
• 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-hydroxypropan-2-yl)-4-methylthiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• SMILES: CCNC(=O)c1cc2c(-c3sc(C(C)(C)O)c(C)c3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
• InChI: InChI=1S/C27H30FN3O4S/c1-8-29-25(32)19-11-17-18(12-31(7)26(33)20(17)30-19)23-22(15(4)24(36-23)27(5,6)34)35-21-13(2)9-16(28)10-14(21)3/h9-12,30,34H,8H2,1-7H3,(H,29,32)
• InChIKey: IDJKTGNIZRAFMB-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 96.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	5.43
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-hydroxypropan-2-yl)-4-methylthiophen-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-hydroxypropan-2-yl)-4-methylthiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 166949644) is N-ethyl-4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)-4-methylthiophen-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-hydroxypropan-2-yl)-4-methylthiophen-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-hydroxypropan-2-yl)-4-methylthiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CCNC(=O)c1cc2c(-c3sc(C(C)(C)O)c(C)c3Oc3c(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-hydroxypropan-2-yl)-4-methylthiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The InChIKey is IDJKTGNIZRAFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O4S/c1-8-29-25(32)19-11-17-18(12-31(7)26(33)20(17)30-19)23-22(15(4)24(36-23)27(5,6)34)35-21-13(2)9-16(28)10-14(21)3/h9-12,30,34H,8H2,1-7H3,(H,29,32).

What are the key properties of N-ethyl-4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)-4-methylthiophen-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-hydroxypropan-2-yl)-4-methylthiophen-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 5.43, 6 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-hydroxypropan-2-yl)-4-methylthiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 166949644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).