3-[1-ethyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)propanamide

C23H23F3N4O4 — CID 42818724

About 3-[1-ethyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)propanamide

3-[1-ethyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)propanamide (PubChem CID 42818724) has the molecular formula C23H23F3N4O4 and a molecular weight of 476.46 g/mol. Its IUPAC name is 3-[1-ethyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[1-ethyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)propanamide
• PubChem CID: 42818724
• Molecular Formula: C23H23F3N4O4
• Molecular Weight: 476.46 g/mol
• Exact Mass: 476.17
• IUPAC Name: 3-[1-ethyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)propanamide
• SMILES: CCN1C(=O)NC(c2ccc(C(F)(F)F)cc2)C2=C1CN(CCC(=O)NCc1ccco1)C2=O
• InChI: InChI=1S/C23H23F3N4O4/c1-2-30-17-13-29(10-9-18(31)27-12-16-4-3-11-34-16)21(32)19(17)20(28-22(30)33)14-5-7-15(8-6-14)23(24,25)26/h3-8,11,20H,2,9-10,12-13H2,1H3,(H,27,31)(H,28,33)
• InChIKey: COWGFMGCYJQVQR-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 94.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.46
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)propanamide?

The IUPAC name of 3-[1-ethyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)propanamide (CID 42818724) is 3-[1-ethyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)propanamide.

What is the SMILES notation for 3-[1-ethyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)propanamide?

The canonical SMILES for 3-[1-ethyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)propanamide is CCN1C(=O)NC(c2ccc(C(F)(F)F)cc2)C2=C1CN(CCC(=O)NCc1ccco1)C2=O.

What is the InChIKey of 3-[1-ethyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)propanamide?

The InChIKey is COWGFMGCYJQVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4/c1-2-30-17-13-29(10-9-18(31)27-12-16-4-3-11-34-16)21(32)19(17)20(28-22(30)33)14-5-7-15(8-6-14)23(24,25)26/h3-8,11,20H,2,9-10,12-13H2,1H3,(H,27,31)(H,28,33).

What are the key properties of 3-[1-ethyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)propanamide?

3-[1-ethyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 476.46 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-ethyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 42818724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).