3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-N,2-diethylimidazole-4-carboxamide

C27H26BrN7O2 — CID 10370559

About 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-N,2-diethylimidazole-4-carboxamide

3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-N,2-diethylimidazole-4-carboxamide (PubChem CID 10370559) has the molecular formula C27H26BrN7O2 and a molecular weight of 560.46 g/mol. Its IUPAC name is 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-N,2-diethylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-N,2-diethylimidazole-4-carboxamide
• PubChem CID: 10370559
• Molecular Formula: C27H26BrN7O2
• Molecular Weight: 560.46 g/mol
• Exact Mass: 559.13
• IUPAC Name: 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-N,2-diethylimidazole-4-carboxamide
• SMILES: CCNC(=O)c1c(C2CC2)nc(CC)n1Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1
• InChI: InChI=1S/C27H26BrN7O2/c1-3-21-30-23(16-10-11-16)24(27(36)29-4-2)35(21)14-15-9-12-20-19(13-15)22(28)25(37-20)17-7-5-6-8-18(17)26-31-33-34-32-26/h5-9,12-13,16H,3-4,10-11,14H2,1-2H3,(H,29,36)(H,31,32,33,34)
• InChIKey: HTTNJKRAAFIWRX-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 114.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.46
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-N,2-diethylimidazole-4-carboxamide?

The IUPAC name of 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-N,2-diethylimidazole-4-carboxamide (CID 10370559) is 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-N,2-diethylimidazole-4-carboxamide.

What is the SMILES notation for 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-N,2-diethylimidazole-4-carboxamide?

The canonical SMILES for 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-N,2-diethylimidazole-4-carboxamide is CCNC(=O)c1c(C2CC2)nc(CC)n1Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1.

What is the InChIKey of 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-N,2-diethylimidazole-4-carboxamide?

The InChIKey is HTTNJKRAAFIWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN7O2/c1-3-21-30-23(16-10-11-16)24(27(36)29-4-2)35(21)14-15-9-12-20-19(13-15)22(28)25(37-20)17-7-5-6-8-18(17)26-31-33-34-32-26/h5-9,12-13,16H,3-4,10-11,14H2,1-2H3,(H,29,36)(H,31,32,33,34).

What are the key properties of 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-N,2-diethylimidazole-4-carboxamide?

3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-N,2-diethylimidazole-4-carboxamide has a molecular weight of 560.46 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-N,2-diethylimidazole-4-carboxamide is sourced from PubChem (CID 10370559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).