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

C26H31F3N4O4 — CID 93135487

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

(2S)-2-[(4S)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide (PubChem CID 93135487) has the molecular formula C26H31F3N4O4 and a molecular weight of 520.55 g/mol. Its IUPAC name is (2S)-2-[(4S)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4S)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
• PubChem CID: 93135487
• Molecular Formula: C26H31F3N4O4
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.23
• IUPAC Name: (2S)-2-[(4S)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
• SMILES: C=CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@H](C(=O)NC[C@H]1CCCO1)C(C)C)C2=O
• InChI: InChI=1S/C26H31F3N4O4/c1-4-11-32-19-14-33(22(15(2)3)23(34)30-13-16-8-7-12-37-16)24(35)20(19)21(31-25(32)36)17-9-5-6-10-18(17)26(27,28)29/h4-6,9-10,15-16,21-22H,1,7-8,11-14H2,2-3H3,(H,30,34)(H,31,36)/t16-,21+,22+/m1/s1
• InChIKey: OLWNRDPWJVCELR-XGRCMKMKSA-N
• XLogP: 3.37
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(4S)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide (CID 93135487) is (2S)-2-[(4S)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide.

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

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

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

The InChIKey is OLWNRDPWJVCELR-XGRCMKMKSA-N. The full InChI is InChI=1S/C26H31F3N4O4/c1-4-11-32-19-14-33(22(15(2)3)23(34)30-13-16-8-7-12-37-16)24(35)20(19)21(31-25(32)36)17-9-5-6-10-18(17)26(27,28)29/h4-6,9-10,15-16,21-22H,1,7-8,11-14H2,2-3H3,(H,30,34)(H,31,36)/t16-,21+,22+/m1/s1.

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

(2S)-2-[(4S)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide has a molecular weight of 520.55 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4S)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide is sourced from PubChem (CID 93135487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).