2-[1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)-3-phenylpropanamide

C27H29F3N4O3 — CID 42818727

About 2-[1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)-3-phenylpropanamide

2-[1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 42818727) has the molecular formula C27H29F3N4O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is 2-[1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 42818727
• Molecular Formula: C27H29F3N4O3
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.22
• IUPAC Name: 2-[1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: CC(C)CNC(=O)C(Cc1ccccc1)N1CC2=C(C1=O)C(c1ccc(C(F)(F)F)cc1)NC(=O)N2C
• InChI: InChI=1S/C27H29F3N4O3/c1-16(2)14-31-24(35)20(13-17-7-5-4-6-8-17)34-15-21-22(25(34)36)23(32-26(37)33(21)3)18-9-11-19(12-10-18)27(28,29)30/h4-12,16,20,23H,13-15H2,1-3H3,(H,31,35)(H,32,37)
• InChIKey: QWHFPIBTXDWSLK-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)-3-phenylpropanamide (CID 42818727) is 2-[1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)-3-phenylpropanamide.

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

The canonical SMILES for 2-[1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)-3-phenylpropanamide is CC(C)CNC(=O)C(Cc1ccccc1)N1CC2=C(C1=O)C(c1ccc(C(F)(F)F)cc1)NC(=O)N2C.

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

The InChIKey is QWHFPIBTXDWSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O3/c1-16(2)14-31-24(35)20(13-17-7-5-4-6-8-17)34-15-21-22(25(34)36)23(32-26(37)33(21)3)18-9-11-19(12-10-18)27(28,29)30/h4-12,16,20,23H,13-15H2,1-3H3,(H,31,35)(H,32,37).

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

2-[1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 514.55 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 42818727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).