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

C28H32FN5O3 — CID 146569105

IUPACtert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1
InChIInChI=1S/C28H32FN5O3/c1-28(2,3)37-27(36)33-16-14-18(15-17-33)8-13-21-24(19-9-11-20(29)12-10-19)32-34(25(21)35)26-30-22-6-4-5-7-23(22)31-26/h4-7,9-12,18,32H,8,13-17H2,1-3H3,(H,30,31)
InChIKeyXCAYZLOXWRILOM-UHFFFAOYSA-N
MW505.59 g/mol
LogP5.43
Rot. Bonds5

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

tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate (PubChem CID 146569105) has the molecular formula C28H32FN5O3 and a molecular weight of 505.59 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate
PubChem CID146569105
Molecular FormulaC28H32FN5O3
Molecular Weight505.59 g/mol
Exact Mass505.25
IUPAC Nametert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1
InChIInChI=1S/C28H32FN5O3/c1-28(2,3)37-27(36)33-16-14-18(15-17-33)8-13-21-24(19-9-11-20(29)12-10-19)32-34(25(21)35)26-30-22-6-4-5-7-23(22)31-26/h4-7,9-12,18,32H,8,13-17H2,1-3H3,(H,30,31)
InChIKeyXCAYZLOXWRILOM-UHFFFAOYSA-N
XLogP5.43
TPSA96.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate (CID 146569105) is tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is XCAYZLOXWRILOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O3/c1-28(2,3)37-27(36)33-16-14-18(15-17-33)8-13-21-24(19-9-11-20(29)12-10-19)32-34(25(21)35)26-30-22-6-4-5-7-23(22)31-26/h4-7,9-12,18,32H,8,13-17H2,1-3H3,(H,30,31).
What are the key properties of tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 505.59 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 146569105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).