4-[2-ethoxy-5-(trifluoromethyl)phenyl]-N-[1-(2-hydroxypropanoyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C25H28F3N5O4 — CID 67034092

About 4-[2-ethoxy-5-(trifluoromethyl)phenyl]-N-[1-(2-hydroxypropanoyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

4-[2-ethoxy-5-(trifluoromethyl)phenyl]-N-[1-(2-hydroxypropanoyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67034092) has the molecular formula C25H28F3N5O4 and a molecular weight of 519.52 g/mol. Its IUPAC name is 4-[2-ethoxy-5-(trifluoromethyl)phenyl]-N-[1-(2-hydroxypropanoyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[2-ethoxy-5-(trifluoromethyl)phenyl]-N-[1-(2-hydroxypropanoyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 67034092
• Molecular Formula: C25H28F3N5O4
• Molecular Weight: 519.52 g/mol
• Exact Mass: 519.21
• IUPAC Name: 4-[2-ethoxy-5-(trifluoromethyl)phenyl]-N-[1-(2-hydroxypropanoyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: CCOc1ccc(C(F)(F)F)cc1-c1ncnc2c(C(=O)NC3CCN(C(=O)C(C)O)CC3)c(C)[nH]c12
• InChI: InChI=1S/C25H28F3N5O4/c1-4-37-18-6-5-15(25(26,27)28)11-17(18)20-22-21(30-12-29-20)19(13(2)31-22)23(35)32-16-7-9-33(10-8-16)24(36)14(3)34/h5-6,11-12,14,16,31,34H,4,7-10H2,1-3H3,(H,32,35)
• InChIKey: MHAAXABVWPAWJE-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.52
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethoxy-5-(trifluoromethyl)phenyl]-N-[1-(2-hydroxypropanoyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-[2-ethoxy-5-(trifluoromethyl)phenyl]-N-[1-(2-hydroxypropanoyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67034092) is 4-[2-ethoxy-5-(trifluoromethyl)phenyl]-N-[1-(2-hydroxypropanoyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-[2-ethoxy-5-(trifluoromethyl)phenyl]-N-[1-(2-hydroxypropanoyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-[2-ethoxy-5-(trifluoromethyl)phenyl]-N-[1-(2-hydroxypropanoyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CCOc1ccc(C(F)(F)F)cc1-c1ncnc2c(C(=O)NC3CCN(C(=O)C(C)O)CC3)c(C)[nH]c12.

What is the InChIKey of 4-[2-ethoxy-5-(trifluoromethyl)phenyl]-N-[1-(2-hydroxypropanoyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is MHAAXABVWPAWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O4/c1-4-37-18-6-5-15(25(26,27)28)11-17(18)20-22-21(30-12-29-20)19(13(2)31-22)23(35)32-16-7-9-33(10-8-16)24(36)14(3)34/h5-6,11-12,14,16,31,34H,4,7-10H2,1-3H3,(H,32,35).

What are the key properties of 4-[2-ethoxy-5-(trifluoromethyl)phenyl]-N-[1-(2-hydroxypropanoyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

4-[2-ethoxy-5-(trifluoromethyl)phenyl]-N-[1-(2-hydroxypropanoyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 519.52 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-ethoxy-5-(trifluoromethyl)phenyl]-N-[1-(2-hydroxypropanoyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67034092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).