[(3R)-3-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-oxopentyl]-dimethylazanium

C33H37ClF3N10O4+ — CID 162739582

About [(3R)-3-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-oxopentyl]-dimethylazanium

[(3R)-3-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-oxopentyl]-dimethylazanium (PubChem CID 162739582) has the molecular formula C33H37ClF3N10O4+ and a molecular weight of 730.17 g/mol. Its IUPAC name is [(3R)-3-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-oxopentyl]-dimethylazanium.

Molecular Properties

• Compound Name: [(3R)-3-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-oxopentyl]-dimethylazanium
• PubChem CID: 162739582
• Molecular Formula: C33H37ClF3N10O4+
• Molecular Weight: 730.17 g/mol
• Exact Mass: 729.26
• IUPAC Name: [(3R)-3-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-oxopentyl]-dimethylazanium
• SMILES: CC(=O)[C@@H](CC[NH+](C)C)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4cn(-c5ccc(N)cn5)nc4C(F)(F)F)n3C)cc2Cl)CC1
• InChI: InChI=1S/C33H36ClF3N10O4/c1-19(48)22(9-10-43(2)3)31(50)45-11-13-46(14-12-45)32(51)23-7-6-21(15-25(23)34)41-30(49)29-40-17-26(44(29)4)24-18-47(42-28(24)33(35,36)37)27-8-5-20(38)16-39-27/h5-8,15-18,22H,9-14,38H2,1-4H3,(H,41,49)/p+1/t22-/m1/s1
• InChIKey: AZPZWOUFBFIONV-JOCHJYFZSA-O
• XLogP: 2.20
• TPSA: 165.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.17
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-oxopentyl]-dimethylazanium?

The IUPAC name of [(3R)-3-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-oxopentyl]-dimethylazanium (CID 162739582) is [(3R)-3-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-oxopentyl]-dimethylazanium.

What is the SMILES notation for [(3R)-3-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-oxopentyl]-dimethylazanium?

The canonical SMILES for [(3R)-3-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-oxopentyl]-dimethylazanium is CC(=O)[C@@H](CC[NH+](C)C)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4cn(-c5ccc(N)cn5)nc4C(F)(F)F)n3C)cc2Cl)CC1.

What is the InChIKey of [(3R)-3-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-oxopentyl]-dimethylazanium?

The InChIKey is AZPZWOUFBFIONV-JOCHJYFZSA-O. The full InChI is InChI=1S/C33H36ClF3N10O4/c1-19(48)22(9-10-43(2)3)31(50)45-11-13-46(14-12-45)32(51)23-7-6-21(15-25(23)34)41-30(49)29-40-17-26(44(29)4)24-18-47(42-28(24)33(35,36)37)27-8-5-20(38)16-39-27/h5-8,15-18,22H,9-14,38H2,1-4H3,(H,41,49)/p+1/t22-/m1/s1.

What are the key properties of [(3R)-3-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-oxopentyl]-dimethylazanium?

[(3R)-3-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-oxopentyl]-dimethylazanium has a molecular weight of 730.17 g/mol, XLogP of 2.20, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-oxopentyl]-dimethylazanium is sourced from PubChem (CID 162739582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).