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

C25H23F3N4O3 — CID 42818696

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

N-cyclopropyl-2-[1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylacetamide (PubChem CID 42818696) has the molecular formula C25H23F3N4O3 and a molecular weight of 484.48 g/mol. Its IUPAC name is N-cyclopropyl-2-[1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-[1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylacetamide
• PubChem CID: 42818696
• Molecular Formula: C25H23F3N4O3
• Molecular Weight: 484.48 g/mol
• Exact Mass: 484.17
• IUPAC Name: N-cyclopropyl-2-[1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylacetamide
• SMILES: CN1C(=O)NC(c2ccc(C(F)(F)F)cc2)C2=C1CN(C(C(=O)NC1CC1)c1ccccc1)C2=O
• InChI: InChI=1S/C25H23F3N4O3/c1-31-18-13-32(21(15-5-3-2-4-6-15)22(33)29-17-11-12-17)23(34)19(18)20(30-24(31)35)14-7-9-16(10-8-14)25(26,27)28/h2-10,17,20-21H,11-13H2,1H3,(H,29,33)(H,30,35)
• InChIKey: KZXGLCKLNTUJFW-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.48
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-2-[1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylacetamide (CID 42818696) is N-cyclopropyl-2-[1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylacetamide.

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

The canonical SMILES for N-cyclopropyl-2-[1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylacetamide is CN1C(=O)NC(c2ccc(C(F)(F)F)cc2)C2=C1CN(C(C(=O)NC1CC1)c1ccccc1)C2=O.

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

The InChIKey is KZXGLCKLNTUJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3/c1-31-18-13-32(21(15-5-3-2-4-6-15)22(33)29-17-11-12-17)23(34)19(18)20(30-24(31)35)14-7-9-16(10-8-14)25(26,27)28/h2-10,17,20-21H,11-13H2,1H3,(H,29,33)(H,30,35).

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

N-cyclopropyl-2-[1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylacetamide has a molecular weight of 484.48 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylacetamide is sourced from PubChem (CID 42818696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).