1-[2-[4-[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C32H29ClF5N7O8 — CID 167705241

About 1-[2-[4-[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

1-[2-[4-[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167705241) has the molecular formula C32H29ClF5N7O8 and a molecular weight of 770.07 g/mol. Its IUPAC name is 1-[2-[4-[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[2-[4-[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 167705241
• Molecular Formula: C32H29ClF5N7O8
• Molecular Weight: 770.07 g/mol
• Exact Mass: 769.17
• IUPAC Name: 1-[2-[4-[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: Cn1c(-c2ccc(OCC#N)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)CN3CC(C(=O)O)C3)CC2)c(Cl)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H28ClF2N7O6.C2HF3O2/c1-37-22(20-4-5-23(46-11-6-34)26(33)25(20)32)13-35-27(37)28(42)36-18-2-3-19(21(31)12-18)29(43)40-9-7-39(8-10-40)24(41)16-38-14-17(15-38)30(44)45;3-2(4,5)1(6)7/h2-5,12-13,17H,7-11,14-16H2,1H3,(H,36,42)(H,44,45);(H,6,7)
• InChIKey: XXLSJFRMDOZCNA-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 198.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	770.07
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[2-[4-[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167705241) is 1-[2-[4-[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[2-[4-[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[2-[4-[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is Cn1c(-c2ccc(OCC#N)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)CN3CC(C(=O)O)C3)CC2)c(Cl)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[2-[4-[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is XXLSJFRMDOZCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF2N7O6.C2HF3O2/c1-37-22(20-4-5-23(46-11-6-34)26(33)25(20)32)13-35-27(37)28(42)36-18-2-3-19(21(31)12-18)29(43)40-9-7-39(8-10-40)24(41)16-38-14-17(15-38)30(44)45;3-2(4,5)1(6)7/h2-5,12-13,17H,7-11,14-16H2,1H3,(H,36,42)(H,44,45);(H,6,7).

What are the key properties of 1-[2-[4-[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

1-[2-[4-[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 770.07 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167705241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).