tert-butyl 4-[4-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-2-(trifluoromethyl)pyridin-1-ium-1-yl]piperazine-1-carboxylate

C33H38F3N8O4+ — CID 20597763

About tert-butyl 4-[4-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-2-(trifluoromethyl)pyridin-1-ium-1-yl]piperazine-1-carboxylate

tert-butyl 4-[4-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-2-(trifluoromethyl)pyridin-1-ium-1-yl]piperazine-1-carboxylate (PubChem CID 20597763) has the molecular formula C33H38F3N8O4+ and a molecular weight of 667.71 g/mol. Its IUPAC name is tert-butyl 4-[4-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-2-(trifluoromethyl)pyridin-1-ium-1-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-2-(trifluoromethyl)pyridin-1-ium-1-yl]piperazine-1-carboxylate
• PubChem CID: 20597763
• Molecular Formula: C33H38F3N8O4+
• Molecular Weight: 667.71 g/mol
• Exact Mass: 667.30
• IUPAC Name: tert-butyl 4-[4-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-2-(trifluoromethyl)pyridin-1-ium-1-yl]piperazine-1-carboxylate
• SMILES: COc1ccc(Nc2cc(CCc3cccc(C(=O)Nc4cc[n+](N5CCN(C(=O)OC(C)(C)C)CC5)c(C(F)(F)F)c4)c3)[nH]n2)cn1
• InChI: InChI=1S/C33H37F3N8O4/c1-32(2,3)48-31(46)42-14-16-43(17-15-42)44-13-12-24(19-27(44)33(34,35)36)39-30(45)23-7-5-6-22(18-23)8-9-25-20-28(41-40-25)38-26-10-11-29(47-4)37-21-26/h5-7,10-13,18-21H,8-9,14-17H2,1-4H3,(H2,38,40,41)/p+1
• InChIKey: FPBYWDONBKYATR-UHFFFAOYSA-O
• XLogP: 5.09
• TPSA: 128.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.71
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-2-(trifluoromethyl)pyridin-1-ium-1-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-2-(trifluoromethyl)pyridin-1-ium-1-yl]piperazine-1-carboxylate (CID 20597763) is tert-butyl 4-[4-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-2-(trifluoromethyl)pyridin-1-ium-1-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-2-(trifluoromethyl)pyridin-1-ium-1-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-2-(trifluoromethyl)pyridin-1-ium-1-yl]piperazine-1-carboxylate is COc1ccc(Nc2cc(CCc3cccc(C(=O)Nc4cc[n+](N5CCN(C(=O)OC(C)(C)C)CC5)c(C(F)(F)F)c4)c3)[nH]n2)cn1.

What is the InChIKey of tert-butyl 4-[4-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-2-(trifluoromethyl)pyridin-1-ium-1-yl]piperazine-1-carboxylate?

The InChIKey is FPBYWDONBKYATR-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H37F3N8O4/c1-32(2,3)48-31(46)42-14-16-43(17-15-42)44-13-12-24(19-27(44)33(34,35)36)39-30(45)23-7-5-6-22(18-23)8-9-25-20-28(41-40-25)38-26-10-11-29(47-4)37-21-26/h5-7,10-13,18-21H,8-9,14-17H2,1-4H3,(H2,38,40,41)/p+1.

What are the key properties of tert-butyl 4-[4-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-2-(trifluoromethyl)pyridin-1-ium-1-yl]piperazine-1-carboxylate?

tert-butyl 4-[4-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-2-(trifluoromethyl)pyridin-1-ium-1-yl]piperazine-1-carboxylate has a molecular weight of 667.71 g/mol, XLogP of 5.09, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-2-(trifluoromethyl)pyridin-1-ium-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 20597763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).