tert-butyl (2S,4R)-2-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate

C35H38ClF3N10O6 — CID 169066125

About tert-butyl (2S,4R)-2-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 169066125) has the molecular formula C35H38ClF3N10O6 and a molecular weight of 787.20 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate
• PubChem CID: 169066125
• Molecular Formula: C35H38ClF3N10O6
• Molecular Weight: 787.20 g/mol
• Exact Mass: 786.26
• IUPAC Name: tert-butyl (2S,4R)-2-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate
• SMILES: Cn1c(-c2cn(-c3ccc(N)cn3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)[C@@H]3C[C@@H](O)CN3C(=O)OC(C)(C)C)CC2)c(Cl)c1
• InChI: InChI=1S/C35H38ClF3N10O6/c1-34(2,3)55-33(54)48-17-21(50)14-25(48)32(53)47-11-9-46(10-12-47)31(52)22-7-6-20(13-24(22)36)43-30(51)29-42-16-26(45(29)4)23-18-49(44-28(23)35(37,38)39)27-8-5-19(40)15-41-27/h5-8,13,15-16,18,21,25,50H,9-12,14,17,40H2,1-4H3,(H,43,51)/t21-,25+/m1/s1
• InChIKey: JBOAMNIQCZVFJM-BWKNWUBXSA-N
• XLogP: 3.83
• TPSA: 194.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.20
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-2-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate (CID 169066125) is tert-butyl (2S,4R)-2-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-2-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-2-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate is Cn1c(-c2cn(-c3ccc(N)cn3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)[C@@H]3C[C@@H](O)CN3C(=O)OC(C)(C)C)CC2)c(Cl)c1.

What is the InChIKey of tert-butyl (2S,4R)-2-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate?

The InChIKey is JBOAMNIQCZVFJM-BWKNWUBXSA-N. The full InChI is InChI=1S/C35H38ClF3N10O6/c1-34(2,3)55-33(54)48-17-21(50)14-25(48)32(53)47-11-9-46(10-12-47)31(52)22-7-6-20(13-24(22)36)43-30(51)29-42-16-26(45(29)4)23-18-49(44-28(23)35(37,38)39)27-8-5-19(40)15-41-27/h5-8,13,15-16,18,21,25,50H,9-12,14,17,40H2,1-4H3,(H,43,51)/t21-,25+/m1/s1.

What are the key properties of tert-butyl (2S,4R)-2-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-2-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 787.20 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 169066125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).