(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]azetidine-1,2-dicarboxamide

C25H23F3N6O3 — CID 135168980

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]azetidine-1,2-dicarboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]azetidine-1,2-dicarboxamide (PubChem CID 135168980) has the molecular formula C25H23F3N6O3 and a molecular weight of 512.49 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]azetidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]azetidine-1,2-dicarboxamide
• PubChem CID: 135168980
• Molecular Formula: C25H23F3N6O3
• Molecular Weight: 512.49 g/mol
• Exact Mass: 512.18
• IUPAC Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]azetidine-1,2-dicarboxamide
• SMILES: CN(C(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N[C@@H](c1cccnc1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C25H23F3N6O3/c1-33(17-7-3-2-4-8-17)23(36)20-18(12-15-9-11-31-19(29)13-15)22(35)34(20)24(37)32-21(25(26,27)28)16-6-5-10-30-14-16/h2-11,13-14,18,20-21H,12H2,1H3,(H2,29,31)(H,32,37)/t18-,20+,21+/m1/s1
• InChIKey: TUCRKMOXRXQKEH-GIVPXCGWSA-N
• XLogP: 3.10
• TPSA: 121.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]azetidine-1,2-dicarboxamide?

The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]azetidine-1,2-dicarboxamide (CID 135168980) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]azetidine-1,2-dicarboxamide.

What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]azetidine-1,2-dicarboxamide?

The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]azetidine-1,2-dicarboxamide is CN(C(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N[C@@H](c1cccnc1)C(F)(F)F)c1ccccc1.

What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]azetidine-1,2-dicarboxamide?

The InChIKey is TUCRKMOXRXQKEH-GIVPXCGWSA-N. The full InChI is InChI=1S/C25H23F3N6O3/c1-33(17-7-3-2-4-8-17)23(36)20-18(12-15-9-11-31-19(29)13-15)22(35)34(20)24(37)32-21(25(26,27)28)16-6-5-10-30-14-16/h2-11,13-14,18,20-21H,12H2,1H3,(H2,29,31)(H,32,37)/t18-,20+,21+/m1/s1.

What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]azetidine-1,2-dicarboxamide?

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]azetidine-1,2-dicarboxamide has a molecular weight of 512.49 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]azetidine-1,2-dicarboxamide is sourced from PubChem (CID 135168980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).