2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-(pyridin-4-ylmethyl)pentanamide

C28H30F3N5O3 — CID 46075315

About 2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-(pyridin-4-ylmethyl)pentanamide

2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-(pyridin-4-ylmethyl)pentanamide (PubChem CID 46075315) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is 2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-(pyridin-4-ylmethyl)pentanamide.

Molecular Properties

• Compound Name: 2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-(pyridin-4-ylmethyl)pentanamide
• PubChem CID: 46075315
• Molecular Formula: C28H30F3N5O3
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.23
• IUPAC Name: 2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-(pyridin-4-ylmethyl)pentanamide
• SMILES: C=CCN1C(=O)NC(c2ccccc2C(F)(F)F)C2=C1CN(C(CC(C)C)C(=O)NCc1ccncc1)C2=O
• InChI: InChI=1S/C28H30F3N5O3/c1-4-13-35-22-16-36(21(14-17(2)3)25(37)33-15-18-9-11-32-12-10-18)26(38)23(22)24(34-27(35)39)19-7-5-6-8-20(19)28(29,30)31/h4-12,17,21,24H,1,13-16H2,2-3H3,(H,33,37)(H,34,39)
• InChIKey: SCJKPORRKQLKOL-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	4.18
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 2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-(pyridin-4-ylmethyl)pentanamide?

The IUPAC name of 2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-(pyridin-4-ylmethyl)pentanamide (CID 46075315) is 2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-(pyridin-4-ylmethyl)pentanamide.

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

The canonical SMILES for 2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-(pyridin-4-ylmethyl)pentanamide is C=CCN1C(=O)NC(c2ccccc2C(F)(F)F)C2=C1CN(C(CC(C)C)C(=O)NCc1ccncc1)C2=O.

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

The InChIKey is SCJKPORRKQLKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O3/c1-4-13-35-22-16-36(21(14-17(2)3)25(37)33-15-18-9-11-32-12-10-18)26(38)23(22)24(34-27(35)39)19-7-5-6-8-20(19)28(29,30)31/h4-12,17,21,24H,1,13-16H2,2-3H3,(H,33,37)(H,34,39).

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

2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-(pyridin-4-ylmethyl)pentanamide has a molecular weight of 541.57 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-(pyridin-4-ylmethyl)pentanamide is sourced from PubChem (CID 46075315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).