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

C26H27F2N3O4S — CID 166949778

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

N-ethyl-4-[4-fluoro-3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 166949778) has the molecular formula C26H27F2N3O4S and a molecular weight of 515.58 g/mol. Its IUPAC name is N-ethyl-4-[4-fluoro-3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-4-[4-fluoro-3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• PubChem CID: 166949778
• Molecular Formula: C26H27F2N3O4S
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.17
• IUPAC Name: N-ethyl-4-[4-fluoro-3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• SMILES: CCNC(=O)c1cc2c(-c3sc(C(C)(C)O)c(F)c3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
• InChI: InChI=1S/C26H27F2N3O4S/c1-7-29-24(32)17-10-15-16(11-31(6)25(33)19(15)30-17)22-21(18(28)23(36-22)26(4,5)34)35-20-12(2)8-14(27)9-13(20)3/h8-11,30,34H,7H2,1-6H3,(H,29,32)
• InChIKey: GSXPYZZLTOZMQF-UHFFFAOYSA-N
• XLogP: 5.26
• 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	515.58
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-ethyl-4-[4-fluoro-3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 166949778) is N-ethyl-4-[4-fluoro-3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

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

The canonical SMILES for N-ethyl-4-[4-fluoro-3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CCNC(=O)c1cc2c(-c3sc(C(C)(C)O)c(F)c3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1.

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

The InChIKey is GSXPYZZLTOZMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O4S/c1-7-29-24(32)17-10-15-16(11-31(6)25(33)19(15)30-17)22-21(18(28)23(36-22)26(4,5)34)35-20-12(2)8-14(27)9-13(20)3/h8-11,30,34H,7H2,1-6H3,(H,29,32).

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

N-ethyl-4-[4-fluoro-3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 515.58 g/mol, XLogP of 5.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-[4-fluoro-3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 166949778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).