(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxo-1-N-[1-[4-(trifluoromethoxy)phenyl]propyl]azetidine-1,2-dicarboxamide

C26H28F3N7O4 — CID 139402885

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxo-1-N-[1-[4-(trifluoromethoxy)phenyl]propyl]azetidine-1,2-dicarboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxo-1-N-[1-[4-(trifluoromethoxy)phenyl]propyl]azetidine-1,2-dicarboxamide (PubChem CID 139402885) has the molecular formula C26H28F3N7O4 and a molecular weight of 559.55 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxo-1-N-[1-[4-(trifluoromethoxy)phenyl]propyl]azetidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxo-1-N-[1-[4-(trifluoromethoxy)phenyl]propyl]azetidine-1,2-dicarboxamide
• PubChem CID: 139402885
• Molecular Formula: C26H28F3N7O4
• Molecular Weight: 559.55 g/mol
• Exact Mass: 559.22
• IUPAC Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxo-1-N-[1-[4-(trifluoromethoxy)phenyl]propyl]azetidine-1,2-dicarboxamide
• SMILES: CCC(NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1nccn1C)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C26H28F3N7O4/c1-4-19(16-5-7-17(8-6-16)40-26(27,28)29)33-25(39)36-21(23(38)35(3)24-32-11-12-34(24)2)18(22(36)37)13-15-9-10-31-20(30)14-15/h5-12,14,18-19,21H,4,13H2,1-3H3,(H2,30,31)(H,33,39)/t18-,19?,21+/m1/s1
• InChIKey: KAEHPUPYEDZITF-DRPMKMPGSA-N
• XLogP: 3.19
• TPSA: 135.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.55
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxo-1-N-[1-[4-(trifluoromethoxy)phenyl]propyl]azetidine-1,2-dicarboxamide?

The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxo-1-N-[1-[4-(trifluoromethoxy)phenyl]propyl]azetidine-1,2-dicarboxamide (CID 139402885) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxo-1-N-[1-[4-(trifluoromethoxy)phenyl]propyl]azetidine-1,2-dicarboxamide.

What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxo-1-N-[1-[4-(trifluoromethoxy)phenyl]propyl]azetidine-1,2-dicarboxamide?

The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxo-1-N-[1-[4-(trifluoromethoxy)phenyl]propyl]azetidine-1,2-dicarboxamide is CCC(NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1nccn1C)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxo-1-N-[1-[4-(trifluoromethoxy)phenyl]propyl]azetidine-1,2-dicarboxamide?

The InChIKey is KAEHPUPYEDZITF-DRPMKMPGSA-N. The full InChI is InChI=1S/C26H28F3N7O4/c1-4-19(16-5-7-17(8-6-16)40-26(27,28)29)33-25(39)36-21(23(38)35(3)24-32-11-12-34(24)2)18(22(36)37)13-15-9-10-31-20(30)14-15/h5-12,14,18-19,21H,4,13H2,1-3H3,(H2,30,31)(H,33,39)/t18-,19?,21+/m1/s1.

What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxo-1-N-[1-[4-(trifluoromethoxy)phenyl]propyl]azetidine-1,2-dicarboxamide?

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxo-1-N-[1-[4-(trifluoromethoxy)phenyl]propyl]azetidine-1,2-dicarboxamide has a molecular weight of 559.55 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxo-1-N-[1-[4-(trifluoromethoxy)phenyl]propyl]azetidine-1,2-dicarboxamide is sourced from PubChem (CID 139402885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).