tert-butyl 6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]benzimidazole-1-carboxylate

C26H27BrN4O4 — CID 67403935

IUPACtert-butyl 6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(-c2ccc(-c3nc4ccc(Br)cc4n3C(=O)OC(C)(C)C)cc2)n1
InChIInChI=1S/C26H27BrN4O4/c1-25(2,3)34-23(32)30-14-13-19(29-30)16-7-9-17(10-8-16)22-28-20-12-11-18(27)15-21(20)31(22)24(33)35-26(4,5)6/h7-15H,1-6H3
InChIKeyLCKNBYMLVZTRSU-UHFFFAOYSA-N
MW539.43 g/mol
LogP6.90
Rot. Bonds2

About tert-butyl 6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]benzimidazole-1-carboxylate

tert-butyl 6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]benzimidazole-1-carboxylate (PubChem CID 67403935) has the molecular formula C26H27BrN4O4 and a molecular weight of 539.43 g/mol. Its IUPAC name is tert-butyl 6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]benzimidazole-1-carboxylate
PubChem CID67403935
Molecular FormulaC26H27BrN4O4
Molecular Weight539.43 g/mol
Exact Mass538.12
IUPAC Nametert-butyl 6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(-c2ccc(-c3nc4ccc(Br)cc4n3C(=O)OC(C)(C)C)cc2)n1
InChIInChI=1S/C26H27BrN4O4/c1-25(2,3)34-23(32)30-14-13-19(29-30)16-7-9-17(10-8-16)22-28-20-12-11-18(27)15-21(20)31(22)24(33)35-26(4,5)6/h7-15H,1-6H3
InChIKeyLCKNBYMLVZTRSU-UHFFFAOYSA-N
XLogP6.90
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.43
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]benzimidazole-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 6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]benzimidazole-1-carboxylate (CID 67403935) is tert-butyl 6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]benzimidazole-1-carboxylate is CC(C)(C)OC(=O)n1ccc(-c2ccc(-c3nc4ccc(Br)cc4n3C(=O)OC(C)(C)C)cc2)n1.
What is the InChIKey of tert-butyl 6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]benzimidazole-1-carboxylate?
The InChIKey is LCKNBYMLVZTRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O4/c1-25(2,3)34-23(32)30-14-13-19(29-30)16-7-9-17(10-8-16)22-28-20-12-11-18(27)15-21(20)31(22)24(33)35-26(4,5)6/h7-15H,1-6H3.
What are the key properties of tert-butyl 6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]benzimidazole-1-carboxylate?
tert-butyl 6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]benzimidazole-1-carboxylate has a molecular weight of 539.43 g/mol, XLogP of 6.90, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 67403935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).