3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C25H23F3N4O6 — CID 68600783

About 3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 68600783) has the molecular formula C25H23F3N4O6 and a molecular weight of 532.48 g/mol. Its IUPAC name is 3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 68600783
• Molecular Formula: C25H23F3N4O6
• Molecular Weight: 532.48 g/mol
• Exact Mass: 532.16
• IUPAC Name: 3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: C[C@@H](NC(=O)N1C(=O)C(Cc2ccnc(N)c2)C1C(=O)O)c1cccc2ccccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H22N4O4.C2HF3O2/c1-13(16-8-4-6-15-5-2-3-7-17(15)16)26-23(31)27-20(22(29)30)18(21(27)28)11-14-9-10-25-19(24)12-14;3-2(4,5)1(6)7/h2-10,12-13,18,20H,11H2,1H3,(H2,24,25)(H,26,31)(H,29,30);(H,6,7)/t13-,18?,20?;/m1./s1
• InChIKey: UWOPWBHFTNYTTM-CIDPDCIDSA-N
• XLogP: 3.38
• TPSA: 162.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.48
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 68600783) is 3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is C[C@@H](NC(=O)N1C(=O)C(Cc2ccnc(N)c2)C1C(=O)O)c1cccc2ccccc12.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is UWOPWBHFTNYTTM-CIDPDCIDSA-N. The full InChI is InChI=1S/C23H22N4O4.C2HF3O2/c1-13(16-8-4-6-15-5-2-3-7-17(15)16)26-23(31)27-20(22(29)30)18(21(27)28)11-14-9-10-25-19(24)12-14;3-2(4,5)1(6)7/h2-10,12-13,18,20H,11H2,1H3,(H2,24,25)(H,26,31)(H,29,30);(H,6,7)/t13-,18?,20?;/m1./s1.

What are the key properties of 3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 532.48 g/mol, XLogP of 3.38, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68600783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).