1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

C18H18F3N5O5 — CID 175895168

About 1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 175895168) has the molecular formula C18H18F3N5O5 and a molecular weight of 441.37 g/mol. Its IUPAC name is 1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 175895168
• Molecular Formula: C18H18F3N5O5
• Molecular Weight: 441.37 g/mol
• Exact Mass: 441.13
• IUPAC Name: 1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(C(C)n2cc(C(=O)O)nn2)cnc1N1C[C@H]2C[C@H]2C1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H17N5O3.C2HF3O2/c1-8-3-10(9(2)21-7-13(16(23)24)18-19-21)5-17-14(8)20-6-11-4-12(11)15(20)22;3-2(4,5)1(6)7/h3,5,7,9,11-12H,4,6H2,1-2H3,(H,23,24);(H,6,7)/t9?,11-,12-;/m1./s1
• InChIKey: ZTTYCEVQSJJQDN-WIVPLBADSA-N
• XLogP: 1.91
• TPSA: 138.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.37
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 175895168) is 1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1cc(C(C)n2cc(C(=O)O)nn2)cnc1N1C[C@H]2C[C@H]2C1=O.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ZTTYCEVQSJJQDN-WIVPLBADSA-N. The full InChI is InChI=1S/C16H17N5O3.C2HF3O2/c1-8-3-10(9(2)21-7-13(16(23)24)18-19-21)5-17-14(8)20-6-11-4-12(11)15(20)22;3-2(4,5)1(6)7/h3,5,7,9,11-12H,4,6H2,1-2H3,(H,23,24);(H,6,7)/t9?,11-,12-;/m1./s1.

What are the key properties of 1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?

1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 441.37 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175895168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).