4-[4-[4-[[5-[1-[5-[(3-amino-3-oxopropyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid

C35H37ClF3N11O6 — CID 172759197

About 4-[4-[4-[[5-[1-[5-[(3-amino-3-oxopropyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid

4-[4-[4-[[5-[1-[5-[(3-amino-3-oxopropyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid (PubChem CID 172759197) has the molecular formula C35H37ClF3N11O6 and a molecular weight of 800.20 g/mol. Its IUPAC name is 4-[4-[4-[[5-[1-[5-[(3-amino-3-oxopropyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[[5-[1-[5-[(3-amino-3-oxopropyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid
• PubChem CID: 172759197
• Molecular Formula: C35H37ClF3N11O6
• Molecular Weight: 800.20 g/mol
• Exact Mass: 799.26
• IUPAC Name: 4-[4-[4-[[5-[1-[5-[(3-amino-3-oxopropyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid
• SMILES: Cn1c(-c2cn(-c3ccc(NCCC(N)=O)cn3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCN(C(=O)O)CC3)CC2)c(Cl)c1
• InChI: InChI=1S/C35H37ClF3N11O6/c1-46-26(24-19-50(45-29(24)35(37,38)39)28-5-3-22(17-42-28)41-9-6-27(40)51)18-43-30(46)31(52)44-21-2-4-23(25(36)16-21)33(54)48-14-12-47(13-15-48)32(53)20-7-10-49(11-8-20)34(55)56/h2-5,16-20,41H,6-15H2,1H3,(H2,40,51)(H,44,52)(H,55,56)
• InChIKey: LLHNXSULOFVHAN-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 213.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.20
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[5-[1-[5-[(3-amino-3-oxopropyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[4-[4-[[5-[1-[5-[(3-amino-3-oxopropyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid (CID 172759197) is 4-[4-[4-[[5-[1-[5-[(3-amino-3-oxopropyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[4-[[5-[1-[5-[(3-amino-3-oxopropyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[4-[4-[[5-[1-[5-[(3-amino-3-oxopropyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid is Cn1c(-c2cn(-c3ccc(NCCC(N)=O)cn3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCN(C(=O)O)CC3)CC2)c(Cl)c1.

What is the InChIKey of 4-[4-[4-[[5-[1-[5-[(3-amino-3-oxopropyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid?

The InChIKey is LLHNXSULOFVHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClF3N11O6/c1-46-26(24-19-50(45-29(24)35(37,38)39)28-5-3-22(17-42-28)41-9-6-27(40)51)18-43-30(46)31(52)44-21-2-4-23(25(36)16-21)33(54)48-14-12-47(13-15-48)32(53)20-7-10-49(11-8-20)34(55)56/h2-5,16-20,41H,6-15H2,1H3,(H2,40,51)(H,44,52)(H,55,56).

What are the key properties of 4-[4-[4-[[5-[1-[5-[(3-amino-3-oxopropyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid?

4-[4-[4-[[5-[1-[5-[(3-amino-3-oxopropyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid has a molecular weight of 800.20 g/mol, XLogP of 3.55, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[5-[1-[5-[(3-amino-3-oxopropyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 172759197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).