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

C28H24F3N5O3 — CID 98404434

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

(2R)-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 98404434) has the molecular formula C28H24F3N5O3 and a molecular weight of 535.53 g/mol. Its IUPAC name is (2R)-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 98404434
• Molecular Formula: C28H24F3N5O3
• Molecular Weight: 535.53 g/mol
• Exact Mass: 535.18
• IUPAC Name: (2R)-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
• SMILES: CN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@@H](C(=O)NCc1ccccn1)c1ccccc1)C2=O
• InChI: InChI=1S/C28H24F3N5O3/c1-35-21-16-36(24(17-9-3-2-4-10-17)25(37)33-15-18-11-7-8-14-32-18)26(38)22(21)23(34-27(35)39)19-12-5-6-13-20(19)28(29,30)31/h2-14,23-24H,15-16H2,1H3,(H,33,37)(H,34,39)/t23-,24+/m0/s1
• InChIKey: SZFSVDSYAKIYCU-BJKOFHAPSA-N
• XLogP: 3.95
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.53
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide (CID 98404434) is (2R)-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide.

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

The canonical SMILES for (2R)-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide is CN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@@H](C(=O)NCc1ccccn1)c1ccccc1)C2=O.

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

The InChIKey is SZFSVDSYAKIYCU-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H24F3N5O3/c1-35-21-16-36(24(17-9-3-2-4-10-17)25(37)33-15-18-11-7-8-14-32-18)26(38)22(21)23(34-27(35)39)19-12-5-6-13-20(19)28(29,30)31/h2-14,23-24H,15-16H2,1H3,(H,33,37)(H,34,39)/t23-,24+/m0/s1.

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

(2R)-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 535.53 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 98404434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).