4-[4-[[1-(2-pyridin-2-ylpropyl)triazol-4-yl]methyl]-1,4-diazepane-1-carbonyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid

C24H27F3N6O5S — CID 167816367

About 4-[4-[[1-(2-pyridin-2-ylpropyl)triazol-4-yl]methyl]-1,4-diazepane-1-carbonyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid

4-[4-[[1-(2-pyridin-2-ylpropyl)triazol-4-yl]methyl]-1,4-diazepane-1-carbonyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167816367) has the molecular formula C24H27F3N6O5S and a molecular weight of 568.58 g/mol. Its IUPAC name is 4-[4-[[1-(2-pyridin-2-ylpropyl)triazol-4-yl]methyl]-1,4-diazepane-1-carbonyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[4-[[1-(2-pyridin-2-ylpropyl)triazol-4-yl]methyl]-1,4-diazepane-1-carbonyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 167816367
• Molecular Formula: C24H27F3N6O5S
• Molecular Weight: 568.58 g/mol
• Exact Mass: 568.17
• IUPAC Name: 4-[4-[[1-(2-pyridin-2-ylpropyl)triazol-4-yl]methyl]-1,4-diazepane-1-carbonyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(Cn1cc(CN2CCCN(C(=O)c3csc(C(=O)O)c3)CC2)nn1)c1ccccn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H26N6O3S.C2HF3O2/c1-16(19-5-2-3-6-23-19)12-28-14-18(24-25-28)13-26-7-4-8-27(10-9-26)21(29)17-11-20(22(30)31)32-15-17;3-2(4,5)1(6)7/h2-3,5-6,11,14-16H,4,7-10,12-13H2,1H3,(H,30,31);(H,6,7)
• InChIKey: KVEPYXZHWYRBGP-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 141.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.58
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(2-pyridin-2-ylpropyl)triazol-4-yl]methyl]-1,4-diazepane-1-carbonyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[4-[[1-(2-pyridin-2-ylpropyl)triazol-4-yl]methyl]-1,4-diazepane-1-carbonyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167816367) is 4-[4-[[1-(2-pyridin-2-ylpropyl)triazol-4-yl]methyl]-1,4-diazepane-1-carbonyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[4-[[1-(2-pyridin-2-ylpropyl)triazol-4-yl]methyl]-1,4-diazepane-1-carbonyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[4-[[1-(2-pyridin-2-ylpropyl)triazol-4-yl]methyl]-1,4-diazepane-1-carbonyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid is CC(Cn1cc(CN2CCCN(C(=O)c3csc(C(=O)O)c3)CC2)nn1)c1ccccn1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[4-[[1-(2-pyridin-2-ylpropyl)triazol-4-yl]methyl]-1,4-diazepane-1-carbonyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is KVEPYXZHWYRBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S.C2HF3O2/c1-16(19-5-2-3-6-23-19)12-28-14-18(24-25-28)13-26-7-4-8-27(10-9-26)21(29)17-11-20(22(30)31)32-15-17;3-2(4,5)1(6)7/h2-3,5-6,11,14-16H,4,7-10,12-13H2,1H3,(H,30,31);(H,6,7).

What are the key properties of 4-[4-[[1-(2-pyridin-2-ylpropyl)triazol-4-yl]methyl]-1,4-diazepane-1-carbonyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

4-[4-[[1-(2-pyridin-2-ylpropyl)triazol-4-yl]methyl]-1,4-diazepane-1-carbonyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 568.58 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[1-(2-pyridin-2-ylpropyl)triazol-4-yl]methyl]-1,4-diazepane-1-carbonyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167816367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).