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

C27H27F3N6O4 — CID 139580654

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

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-yl-1-N-[1-[4-(trifluoromethoxy)phenyl]propyl]azetidine-1,2-dicarboxamide (PubChem CID 139580654) has the molecular formula C27H27F3N6O4 and a molecular weight of 556.55 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-yl-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-4-oxo-2-N-pyridin-4-yl-1-N-[1-[4-(trifluoromethoxy)phenyl]propyl]azetidine-1,2-dicarboxamide
• PubChem CID: 139580654
• Molecular Formula: C27H27F3N6O4
• Molecular Weight: 556.55 g/mol
• Exact Mass: 556.20
• IUPAC Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-yl-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)c1ccncc1)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C27H27F3N6O4/c1-3-21(17-4-6-19(7-5-17)40-27(28,29)30)34-26(39)36-23(25(38)35(2)18-9-11-32-12-10-18)20(24(36)37)14-16-8-13-33-22(31)15-16/h4-13,15,20-21,23H,3,14H2,1-2H3,(H2,31,33)(H,34,39)/t20-,21?,23+/m1/s1
• InChIKey: GXEREZGPDKMHJW-LYLQVHRMSA-N
• XLogP: 3.85
• TPSA: 130.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.55
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-yl-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-4-oxo-2-N-pyridin-4-yl-1-N-[1-[4-(trifluoromethoxy)phenyl]propyl]azetidine-1,2-dicarboxamide (CID 139580654) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-yl-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-4-oxo-2-N-pyridin-4-yl-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-4-oxo-2-N-pyridin-4-yl-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)c1ccncc1)c1ccc(OC(F)(F)F)cc1.

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

The InChIKey is GXEREZGPDKMHJW-LYLQVHRMSA-N. The full InChI is InChI=1S/C27H27F3N6O4/c1-3-21(17-4-6-19(7-5-17)40-27(28,29)30)34-26(39)36-23(25(38)35(2)18-9-11-32-12-10-18)20(24(36)37)14-16-8-13-33-22(31)15-16/h4-13,15,20-21,23H,3,14H2,1-2H3,(H2,31,33)(H,34,39)/t20-,21?,23+/m1/s1.

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

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-yl-1-N-[1-[4-(trifluoromethoxy)phenyl]propyl]azetidine-1,2-dicarboxamide has a molecular weight of 556.55 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-pyridin-4-yl-1-N-[1-[4-(trifluoromethoxy)phenyl]propyl]azetidine-1,2-dicarboxamide is sourced from PubChem (CID 139580654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).