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

C25H28F3N5O4 — CID 50991244

IUPAC4-[2-ethoxy-5-(trifluoromethyl)phenyl]-N-[1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCCOc1ccc(C(F)(F)F)cc1-c1ncnc2c(C(=O)NC3CCN(C(=O)COC)CC3)c(C)[nH]c12
InChIInChI=1S/C25H28F3N5O4/c1-4-37-18-6-5-15(25(26,27)28)11-17(18)21-23-22(30-13-29-21)20(14(2)31-23)24(35)32-16-7-9-33(10-8-16)19(34)12-36-3/h5-6,11,13,16,31H,4,7-10,12H2,1-3H3,(H,32,35)
InChIKeyJENCFUJTGKKDKH-UHFFFAOYSA-N
MW519.52 g/mol
LogP3.72
Rot. Bonds7

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

4-[2-ethoxy-5-(trifluoromethyl)phenyl]-N-[1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 50991244) 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-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-ethoxy-5-(trifluoromethyl)phenyl]-N-[1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID50991244
Molecular FormulaC25H28F3N5O4
Molecular Weight519.52 g/mol
Exact Mass519.21
IUPAC Name4-[2-ethoxy-5-(trifluoromethyl)phenyl]-N-[1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCCOc1ccc(C(F)(F)F)cc1-c1ncnc2c(C(=O)NC3CCN(C(=O)COC)CC3)c(C)[nH]c12
InChIInChI=1S/C25H28F3N5O4/c1-4-37-18-6-5-15(25(26,27)28)11-17(18)21-23-22(30-13-29-21)20(14(2)31-23)24(35)32-16-7-9-33(10-8-16)19(34)12-36-3/h5-6,11,13,16,31H,4,7-10,12H2,1-3H3,(H,32,35)
InChIKeyJENCFUJTGKKDKH-UHFFFAOYSA-N
XLogP3.72
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-ethoxy-5-(trifluoromethyl)phenyl]-N-[1-(2-methoxyacetyl)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-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 50991244) is 4-[2-ethoxy-5-(trifluoromethyl)phenyl]-N-[1-(2-methoxyacetyl)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-methoxyacetyl)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-methoxyacetyl)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)COC)CC3)c(C)[nH]c12.
What is the InChIKey of 4-[2-ethoxy-5-(trifluoromethyl)phenyl]-N-[1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is JENCFUJTGKKDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O4/c1-4-37-18-6-5-15(25(26,27)28)11-17(18)21-23-22(30-13-29-21)20(14(2)31-23)24(35)32-16-7-9-33(10-8-16)19(34)12-36-3/h5-6,11,13,16,31H,4,7-10,12H2,1-3H3,(H,32,35).
What are the key properties of 4-[2-ethoxy-5-(trifluoromethyl)phenyl]-N-[1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-ethoxy-5-(trifluoromethyl)phenyl]-N-[1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 519.52 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 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-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 50991244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).