(2R)-2-[(4R)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-2-phenylacetamide

C30H24F4N4O3 — CID 98184361

About (2R)-2-[(4R)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-2-phenylacetamide

(2R)-2-[(4R)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-2-phenylacetamide (PubChem CID 98184361) has the molecular formula C30H24F4N4O3 and a molecular weight of 564.54 g/mol. Its IUPAC name is (2R)-2-[(4R)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-2-phenylacetamide.

Molecular Properties

• Compound Name: (2R)-2-[(4R)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-2-phenylacetamide
• PubChem CID: 98184361
• Molecular Formula: C30H24F4N4O3
• Molecular Weight: 564.54 g/mol
• Exact Mass: 564.18
• IUPAC Name: (2R)-2-[(4R)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-2-phenylacetamide
• SMILES: C=CCN1C(=O)N[C@H](c2ccccc2C(F)(F)F)C2=C1CN([C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)C2=O
• InChI: InChI=1S/C30H24F4N4O3/c1-2-16-37-23-17-38(26(18-8-4-3-5-9-18)27(39)35-20-14-12-19(31)13-15-20)28(40)24(23)25(36-29(37)41)21-10-6-7-11-22(21)30(32,33)34/h2-15,25-26H,1,16-17H2,(H,35,39)(H,36,41)/t25-,26-/m1/s1
• InChIKey: AOKXRZUWAZKPDO-CLJLJLNGSA-N
• XLogP: 5.57
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.54
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4R)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-2-phenylacetamide?

The IUPAC name of (2R)-2-[(4R)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-2-phenylacetamide (CID 98184361) is (2R)-2-[(4R)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-2-phenylacetamide.

What is the SMILES notation for (2R)-2-[(4R)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-2-phenylacetamide?

The canonical SMILES for (2R)-2-[(4R)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-2-phenylacetamide is C=CCN1C(=O)N[C@H](c2ccccc2C(F)(F)F)C2=C1CN([C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)C2=O.

What is the InChIKey of (2R)-2-[(4R)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-2-phenylacetamide?

The InChIKey is AOKXRZUWAZKPDO-CLJLJLNGSA-N. The full InChI is InChI=1S/C30H24F4N4O3/c1-2-16-37-23-17-38(26(18-8-4-3-5-9-18)27(39)35-20-14-12-19(31)13-15-20)28(40)24(23)25(36-29(37)41)21-10-6-7-11-22(21)30(32,33)34/h2-15,25-26H,1,16-17H2,(H,35,39)(H,36,41)/t25-,26-/m1/s1.

What are the key properties of (2R)-2-[(4R)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-2-phenylacetamide?

(2R)-2-[(4R)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-2-phenylacetamide has a molecular weight of 564.54 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4R)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-2-phenylacetamide is sourced from PubChem (CID 98184361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).