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

C23H20F4N4O3 — CID 93004506

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

N-[(4-fluorophenyl)methyl]-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide (PubChem CID 93004506) has the molecular formula C23H20F4N4O3 and a molecular weight of 476.43 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
• PubChem CID: 93004506
• Molecular Formula: C23H20F4N4O3
• Molecular Weight: 476.43 g/mol
• Exact Mass: 476.15
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
• SMILES: CN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN(CC(=O)NCc1ccc(F)cc1)C2=O
• InChI: InChI=1S/C23H20F4N4O3/c1-30-17-11-31(12-18(32)28-10-13-6-8-14(24)9-7-13)21(33)19(17)20(29-22(30)34)15-4-2-3-5-16(15)23(25,26)27/h2-9,20H,10-12H2,1H3,(H,28,32)(H,29,34)/t20-/m0/s1
• InChIKey: ZFGHYIZLFGUAQC-FQEVSTJZSA-N
• XLogP: 2.95
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.43
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide (CID 93004506) is N-[(4-fluorophenyl)methyl]-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide.

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

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide is CN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN(CC(=O)NCc1ccc(F)cc1)C2=O.

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

The InChIKey is ZFGHYIZLFGUAQC-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H20F4N4O3/c1-30-17-11-31(12-18(32)28-10-13-6-8-14(24)9-7-13)21(33)19(17)20(29-22(30)34)15-4-2-3-5-16(15)23(25,26)27/h2-9,20H,10-12H2,1H3,(H,28,32)(H,29,34)/t20-/m0/s1.

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

N-[(4-fluorophenyl)methyl]-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide has a molecular weight of 476.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 93004506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).