tert-butyl 4-[4-[2-chloro-4-[[5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate

C33H37ClF3N9O5 — CID 155098804

About tert-butyl 4-[4-[2-chloro-4-[[5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 4-[4-[2-chloro-4-[[5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 155098804) has the molecular formula C33H37ClF3N9O5 and a molecular weight of 732.16 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-chloro-4-[[5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[2-chloro-4-[[5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate
• PubChem CID: 155098804
• Molecular Formula: C33H37ClF3N9O5
• Molecular Weight: 732.16 g/mol
• Exact Mass: 731.26
• IUPAC Name: tert-butyl 4-[4-[2-chloro-4-[[5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate
• SMILES: Cn1c(-c2cn(CC#N)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c(Cl)c1
• InChI: InChI=1S/C33H37ClF3N9O5/c1-32(2,3)51-31(50)45-10-7-20(8-11-45)29(48)43-13-15-44(16-14-43)30(49)22-6-5-21(17-24(22)34)40-28(47)27-39-18-25(42(27)4)23-19-46(12-9-38)41-26(23)33(35,36)37/h5-6,17-20H,7-8,10-16H2,1-4H3,(H,40,47)
• InChIKey: XPOPRUPQFOKLCM-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 158.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.16
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-chloro-4-[[5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[2-chloro-4-[[5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate (CID 155098804) is tert-butyl 4-[4-[2-chloro-4-[[5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[2-chloro-4-[[5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[2-chloro-4-[[5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate is Cn1c(-c2cn(CC#N)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c(Cl)c1.

What is the InChIKey of tert-butyl 4-[4-[2-chloro-4-[[5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate?

The InChIKey is XPOPRUPQFOKLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClF3N9O5/c1-32(2,3)51-31(50)45-10-7-20(8-11-45)29(48)43-13-15-44(16-14-43)30(49)22-6-5-21(17-24(22)34)40-28(47)27-39-18-25(42(27)4)23-19-46(12-9-38)41-26(23)33(35,36)37/h5-6,17-20H,7-8,10-16H2,1-4H3,(H,40,47).

What are the key properties of tert-butyl 4-[4-[2-chloro-4-[[5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate?

tert-butyl 4-[4-[2-chloro-4-[[5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 732.16 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[2-chloro-4-[[5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 155098804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).