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

C27H27F3N6O3 — CID 135168957

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

(2S)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-yl-1-N-[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]azetidine-1,2-dicarboxamide (PubChem CID 135168957) has the molecular formula C27H27F3N6O3 and a molecular weight of 540.55 g/mol. Its IUPAC name is (2S)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-yl-1-N-[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]azetidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-yl-1-N-[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]azetidine-1,2-dicarboxamide
• PubChem CID: 135168957
• Molecular Formula: C27H27F3N6O3
• Molecular Weight: 540.55 g/mol
• Exact Mass: 540.21
• IUPAC Name: (2S)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-yl-1-N-[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]azetidine-1,2-dicarboxamide
• SMILES: CC[C@@H](NC(=O)N1C(=O)C(Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ccncc1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H27F3N6O3/c1-3-21(17-5-4-6-18(15-17)27(28,29)30)34-26(39)36-23(25(38)35(2)19-8-10-32-11-9-19)20(24(36)37)13-16-7-12-33-22(31)14-16/h4-12,14-15,20-21,23H,3,13H2,1-2H3,(H2,31,33)(H,34,39)/t20?,21-,23+/m1/s1
• InChIKey: VOYYTGRDPALGSH-VBFAWGIDSA-N
• XLogP: 3.97
• TPSA: 121.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.55
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-yl-1-N-[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]azetidine-1,2-dicarboxamide (CID 135168957) is (2S)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-yl-1-N-[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]azetidine-1,2-dicarboxamide.

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

The canonical SMILES for (2S)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-yl-1-N-[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]azetidine-1,2-dicarboxamide is CC[C@@H](NC(=O)N1C(=O)C(Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ccncc1)c1cccc(C(F)(F)F)c1.

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

The InChIKey is VOYYTGRDPALGSH-VBFAWGIDSA-N. The full InChI is InChI=1S/C27H27F3N6O3/c1-3-21(17-5-4-6-18(15-17)27(28,29)30)34-26(39)36-23(25(38)35(2)19-8-10-32-11-9-19)20(24(36)37)13-16-7-12-33-22(31)14-16/h4-12,14-15,20-21,23H,3,13H2,1-2H3,(H2,31,33)(H,34,39)/t20?,21-,23+/m1/s1.

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

(2S)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-yl-1-N-[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]azetidine-1,2-dicarboxamide has a molecular weight of 540.55 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-yl-1-N-[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]azetidine-1,2-dicarboxamide is sourced from PubChem (CID 135168957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).