tert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate

C32H27F3N6O3 — CID 24825842

About tert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate

tert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate (PubChem CID 24825842) has the molecular formula C32H27F3N6O3 and a molecular weight of 600.60 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate
• PubChem CID: 24825842
• Molecular Formula: C32H27F3N6O3
• Molecular Weight: 600.60 g/mol
• Exact Mass: 600.21
• IUPAC Name: tert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate
• SMILES: Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(NC(=O)OC(C)(C)C)cccn12
• InChI: InChI=1S/C32H27F3N6O3/c1-20-7-8-22(29(42)38-24-15-23(32(33,34)35)16-26(17-24)40-13-11-36-19-40)14-21(20)9-10-25-18-37-28-27(6-5-12-41(25)28)39-30(43)44-31(2,3)4/h5-8,11-19H,1-4H3,(H,38,42)(H,39,43)
• InChIKey: HIWJQOOCAJBVST-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 102.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.60
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate (CID 24825842) is tert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate is Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(NC(=O)OC(C)(C)C)cccn12.

What is the InChIKey of tert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate?

The InChIKey is HIWJQOOCAJBVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N6O3/c1-20-7-8-22(29(42)38-24-15-23(32(33,34)35)16-26(17-24)40-13-11-36-19-40)14-21(20)9-10-25-18-37-28-27(6-5-12-41(25)28)39-30(43)44-31(2,3)4/h5-8,11-19H,1-4H3,(H,38,42)(H,39,43).

What are the key properties of tert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate?

tert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate has a molecular weight of 600.60 g/mol, XLogP of 6.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate is sourced from PubChem (CID 24825842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).