ethyl 1-[2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate

C24H27F3N4O5 — CID 46075531

About ethyl 1-[2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate

ethyl 1-[2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate (PubChem CID 46075531) has the molecular formula C24H27F3N4O5 and a molecular weight of 508.50 g/mol. Its IUPAC name is ethyl 1-[2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate
• PubChem CID: 46075531
• Molecular Formula: C24H27F3N4O5
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.19
• IUPAC Name: ethyl 1-[2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)CN2CC3=C(C2=O)C(c2ccccc2C(F)(F)F)NC(=O)N3C)C1
• InChI: InChI=1S/C24H27F3N4O5/c1-3-36-22(34)14-7-6-10-30(11-14)18(32)13-31-12-17-19(21(31)33)20(28-23(35)29(17)2)15-8-4-5-9-16(15)24(25,26)27/h4-5,8-9,14,20H,3,6-7,10-13H2,1-2H3,(H,28,35)
• InChIKey: AOEOELKRJDOQQS-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate (CID 46075531) is ethyl 1-[2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CN2CC3=C(C2=O)C(c2ccccc2C(F)(F)F)NC(=O)N3C)C1.

What is the InChIKey of ethyl 1-[2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate?

The InChIKey is AOEOELKRJDOQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O5/c1-3-36-22(34)14-7-6-10-30(11-14)18(32)13-31-12-17-19(21(31)33)20(28-23(35)29(17)2)15-8-4-5-9-16(15)24(25,26)27/h4-5,8-9,14,20H,3,6-7,10-13H2,1-2H3,(H,28,35).

What are the key properties of ethyl 1-[2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate?

ethyl 1-[2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate has a molecular weight of 508.50 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 46075531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).