ethyl (3S)-1-[(2S)-2-[(4R)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanoyl]piperidine-3-carboxylate

C33H35F3N4O5 — CID 98637028

About ethyl (3S)-1-[(2S)-2-[(4R)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanoyl]piperidine-3-carboxylate

ethyl (3S)-1-[(2S)-2-[(4R)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanoyl]piperidine-3-carboxylate (PubChem CID 98637028) has the molecular formula C33H35F3N4O5 and a molecular weight of 624.66 g/mol. Its IUPAC name is ethyl (3S)-1-[(2S)-2-[(4R)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanoyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[(2S)-2-[(4R)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanoyl]piperidine-3-carboxylate
• PubChem CID: 98637028
• Molecular Formula: C33H35F3N4O5
• Molecular Weight: 624.66 g/mol
• Exact Mass: 624.26
• IUPAC Name: ethyl (3S)-1-[(2S)-2-[(4R)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanoyl]piperidine-3-carboxylate
• SMILES: C=CCN1C(=O)N[C@H](c2ccccc2C(F)(F)F)C2=C1CN([C@@H](Cc1ccccc1)C(=O)N1CCC[C@H](C(=O)OCC)C1)C2=O
• InChI: InChI=1S/C33H35F3N4O5/c1-3-16-39-26-20-40(30(42)27(26)28(37-32(39)44)23-14-8-9-15-24(23)33(34,35)36)25(18-21-11-6-5-7-12-21)29(41)38-17-10-13-22(19-38)31(43)45-4-2/h3,5-9,11-12,14-15,22,25,28H,1,4,10,13,16-20H2,2H3,(H,37,44)/t22-,25-,28+/m0/s1
• InChIKey: KYSGPGVYEADEAT-NAYZPBBASA-N
• XLogP: 4.47
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.66
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (3S)-1-[(2S)-2-[(4R)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanoyl]piperidine-3-carboxylate (CID 98637028) is ethyl (3S)-1-[(2S)-2-[(4R)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanoyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl (3S)-1-[(2S)-2-[(4R)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanoyl]piperidine-3-carboxylate is C=CCN1C(=O)N[C@H](c2ccccc2C(F)(F)F)C2=C1CN([C@@H](Cc1ccccc1)C(=O)N1CCC[C@H](C(=O)OCC)C1)C2=O.

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

The InChIKey is KYSGPGVYEADEAT-NAYZPBBASA-N. The full InChI is InChI=1S/C33H35F3N4O5/c1-3-16-39-26-20-40(30(42)27(26)28(37-32(39)44)23-14-8-9-15-24(23)33(34,35)36)25(18-21-11-6-5-7-12-21)29(41)38-17-10-13-22(19-38)31(43)45-4-2/h3,5-9,11-12,14-15,22,25,28H,1,4,10,13,16-20H2,2H3,(H,37,44)/t22-,25-,28+/m0/s1.

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

ethyl (3S)-1-[(2S)-2-[(4R)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanoyl]piperidine-3-carboxylate has a molecular weight of 624.66 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[(2S)-2-[(4R)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 98637028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).