2-[2-[[5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-bromophenyl)-4-hydroxypyrazol-1-yl]methyl]-4-hydroxy-5-[4-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]-3H-benzimidazole-5-carboxamide

C41H38BrN11O3 — CID 143898597

About 2-[2-[[5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-bromophenyl)-4-hydroxypyrazol-1-yl]methyl]-4-hydroxy-5-[4-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]-3H-benzimidazole-5-carboxamide

2-[2-[[5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-bromophenyl)-4-hydroxypyrazol-1-yl]methyl]-4-hydroxy-5-[4-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]-3H-benzimidazole-5-carboxamide (PubChem CID 143898597) has the molecular formula C41H38BrN11O3 and a molecular weight of 812.73 g/mol. Its IUPAC name is 2-[2-[[5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-bromophenyl)-4-hydroxypyrazol-1-yl]methyl]-4-hydroxy-5-[4-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[[5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-bromophenyl)-4-hydroxypyrazol-1-yl]methyl]-4-hydroxy-5-[4-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]-3H-benzimidazole-5-carboxamide
• PubChem CID: 143898597
• Molecular Formula: C41H38BrN11O3
• Molecular Weight: 812.73 g/mol
• Exact Mass: 811.23
• IUPAC Name: 2-[2-[[5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-bromophenyl)-4-hydroxypyrazol-1-yl]methyl]-4-hydroxy-5-[4-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]-3H-benzimidazole-5-carboxamide
• SMILES: NCc1ccc2nc(-c3c(O)c(-c4ccc(Br)cc4)nn3Cn3nc(-c4ccc(CN5CCCCC5)cc4)c(O)c3-c3nc4ccc(C(N)=O)cc4[nH]3)[nH]c2c1
• InChI: InChI=1S/C41H38BrN11O3/c42-28-12-9-26(10-13-28)34-38(55)35(40-45-29-14-6-24(20-43)18-31(29)47-40)52(50-34)22-53-36(41-46-30-15-11-27(39(44)56)19-32(30)48-41)37(54)33(49-53)25-7-4-23(5-8-25)21-51-16-2-1-3-17-51/h4-15,18-19,54-55H,1-3,16-17,20-22,43H2,(H2,44,56)(H,45,47)(H,46,48)
• InChIKey: KVGOCXUXHKLPFY-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 205.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	812.73
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-bromophenyl)-4-hydroxypyrazol-1-yl]methyl]-4-hydroxy-5-[4-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]-3H-benzimidazole-5-carboxamide?

The IUPAC name of 2-[2-[[5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-bromophenyl)-4-hydroxypyrazol-1-yl]methyl]-4-hydroxy-5-[4-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]-3H-benzimidazole-5-carboxamide (CID 143898597) is 2-[2-[[5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-bromophenyl)-4-hydroxypyrazol-1-yl]methyl]-4-hydroxy-5-[4-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[2-[[5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-bromophenyl)-4-hydroxypyrazol-1-yl]methyl]-4-hydroxy-5-[4-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]-3H-benzimidazole-5-carboxamide?

The canonical SMILES for 2-[2-[[5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-bromophenyl)-4-hydroxypyrazol-1-yl]methyl]-4-hydroxy-5-[4-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]-3H-benzimidazole-5-carboxamide is NCc1ccc2nc(-c3c(O)c(-c4ccc(Br)cc4)nn3Cn3nc(-c4ccc(CN5CCCCC5)cc4)c(O)c3-c3nc4ccc(C(N)=O)cc4[nH]3)[nH]c2c1.

What is the InChIKey of 2-[2-[[5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-bromophenyl)-4-hydroxypyrazol-1-yl]methyl]-4-hydroxy-5-[4-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]-3H-benzimidazole-5-carboxamide?

The InChIKey is KVGOCXUXHKLPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38BrN11O3/c42-28-12-9-26(10-13-28)34-38(55)35(40-45-29-14-6-24(20-43)18-31(29)47-40)52(50-34)22-53-36(41-46-30-15-11-27(39(44)56)19-32(30)48-41)37(54)33(49-53)25-7-4-23(5-8-25)21-51-16-2-1-3-17-51/h4-15,18-19,54-55H,1-3,16-17,20-22,43H2,(H2,44,56)(H,45,47)(H,46,48).

What are the key properties of 2-[2-[[5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-bromophenyl)-4-hydroxypyrazol-1-yl]methyl]-4-hydroxy-5-[4-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]-3H-benzimidazole-5-carboxamide?

2-[2-[[5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-bromophenyl)-4-hydroxypyrazol-1-yl]methyl]-4-hydroxy-5-[4-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]-3H-benzimidazole-5-carboxamide has a molecular weight of 812.73 g/mol, XLogP of 6.72, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-bromophenyl)-4-hydroxypyrazol-1-yl]methyl]-4-hydroxy-5-[4-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 143898597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).