tert-butyl 6-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C28H30FN5O3 — CID 163201709

About tert-butyl 6-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 163201709) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is tert-butyl 6-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• PubChem CID: 163201709
• Molecular Formula: C28H30FN5O3
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.23
• IUPAC Name: tert-butyl 6-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2C(C1)C2c1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCc1ccc(F)cc1
• InChI: InChI=1S/C28H30FN5O3/c1-28(2,3)37-27(36)33-14-19-20(15-33)23(19)24-18(13-10-16-8-11-17(29)12-9-16)25(35)34(32-24)26-30-21-6-4-5-7-22(21)31-26/h4-9,11-12,19-20,23,32H,10,13-15H2,1-3H3,(H,30,31)
• InChIKey: XRXYJDTVPJXZQL-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 96.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The IUPAC name of tert-butyl 6-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 163201709) is tert-butyl 6-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

What is the SMILES notation for tert-butyl 6-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The canonical SMILES for tert-butyl 6-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2C(C1)C2c1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCc1ccc(F)cc1.

What is the InChIKey of tert-butyl 6-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The InChIKey is XRXYJDTVPJXZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-28(2,3)37-27(36)33-14-19-20(15-33)23(19)24-18(13-10-16-8-11-17(29)12-9-16)25(35)34(32-24)26-30-21-6-4-5-7-22(21)31-26/h4-9,11-12,19-20,23,32H,10,13-15H2,1-3H3,(H,30,31).

What are the key properties of tert-butyl 6-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

tert-butyl 6-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 503.58 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 163201709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).