2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C22H25F3N4O4 — CID 93135021

About 2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 93135021) has the molecular formula C22H25F3N4O4 and a molecular weight of 466.46 g/mol. Its IUPAC name is 2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 93135021
• Molecular Formula: C22H25F3N4O4
• Molecular Weight: 466.46 g/mol
• Exact Mass: 466.18
• IUPAC Name: 2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• SMILES: CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN(CC(=O)NC[C@H]1CCCO1)C2=O
• InChI: InChI=1S/C22H25F3N4O4/c1-2-29-16-11-28(12-17(30)26-10-13-6-5-9-33-13)20(31)18(16)19(27-21(29)32)14-7-3-4-8-15(14)22(23,24)25/h3-4,7-8,13,19H,2,5-6,9-12H2,1H3,(H,26,30)(H,27,32)/t13-,19+/m1/s1
• InChIKey: KSSAQSWGDVAVAV-YJYMSZOUSA-N
• XLogP: 2.18
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.46
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of 2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 93135021) is 2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for 2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for 2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN(CC(=O)NC[C@H]1CCCO1)C2=O.

What is the InChIKey of 2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The InChIKey is KSSAQSWGDVAVAV-YJYMSZOUSA-N. The full InChI is InChI=1S/C22H25F3N4O4/c1-2-29-16-11-28(12-17(30)26-10-13-6-5-9-33-13)20(31)18(16)19(27-21(29)32)14-7-3-4-8-15(14)22(23,24)25/h3-4,7-8,13,19H,2,5-6,9-12H2,1H3,(H,26,30)(H,27,32)/t13-,19+/m1/s1.

What are the key properties of 2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 466.46 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 93135021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).