6-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-7-fluoro-N-[2-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-benzofuran-3-carboxamide

C22H14F7N5O2S — CID 178093257

About 6-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-7-fluoro-N-[2-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-benzofuran-3-carboxamide

6-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-7-fluoro-N-[2-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-benzofuran-3-carboxamide (PubChem CID 178093257) has the molecular formula C22H14F7N5O2S and a molecular weight of 545.44 g/mol. Its IUPAC name is 6-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-7-fluoro-N-[2-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-7-fluoro-N-[2-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-benzofuran-3-carboxamide
• PubChem CID: 178093257
• Molecular Formula: C22H14F7N5O2S
• Molecular Weight: 545.44 g/mol
• Exact Mass: 545.08
• IUPAC Name: 6-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-7-fluoro-N-[2-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-benzofuran-3-carboxamide
• SMILES: Cn1cc(-c2ccc3c(C(=O)Nc4cc(S(F)(F)(F)(F)F)ccc4F)coc3c2F)c2c(N)ncnc21
• InChI: InChI=1S/C22H14F7N5O2S/c1-34-7-13(17-20(30)31-9-32-21(17)34)11-3-4-12-14(8-36-19(12)18(11)24)22(35)33-16-6-10(2-5-15(16)23)37(25,26,27,28)29/h2-9H,1H3,(H,33,35)(H2,30,31,32)
• InChIKey: COSXEDWZANCKST-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 98.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.44
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-7-fluoro-N-[2-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-benzofuran-3-carboxamide?

The IUPAC name of 6-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-7-fluoro-N-[2-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-benzofuran-3-carboxamide (CID 178093257) is 6-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-7-fluoro-N-[2-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 6-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-7-fluoro-N-[2-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-benzofuran-3-carboxamide?

The canonical SMILES for 6-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-7-fluoro-N-[2-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-benzofuran-3-carboxamide is Cn1cc(-c2ccc3c(C(=O)Nc4cc(S(F)(F)(F)(F)F)ccc4F)coc3c2F)c2c(N)ncnc21.

What is the InChIKey of 6-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-7-fluoro-N-[2-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-benzofuran-3-carboxamide?

The InChIKey is COSXEDWZANCKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F7N5O2S/c1-34-7-13(17-20(30)31-9-32-21(17)34)11-3-4-12-14(8-36-19(12)18(11)24)22(35)33-16-6-10(2-5-15(16)23)37(25,26,27,28)29/h2-9H,1H3,(H,33,35)(H2,30,31,32).

What are the key properties of 6-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-7-fluoro-N-[2-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-benzofuran-3-carboxamide?

6-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-7-fluoro-N-[2-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 545.44 g/mol, XLogP of 7.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-7-fluoro-N-[2-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 178093257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).