2-methyl-1-[2-[6-[4-[2-[1-(2-methyl-3-pyrazol-1-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one

C42H44N10O2 — CID 91494203

About 2-methyl-1-[2-[6-[4-[2-[1-(2-methyl-3-pyrazol-1-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one

2-methyl-1-[2-[6-[4-[2-[1-(2-methyl-3-pyrazol-1-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one (PubChem CID 91494203) has the molecular formula C42H44N10O2 and a molecular weight of 720.88 g/mol. Its IUPAC name is 2-methyl-1-[2-[6-[4-[2-[1-(2-methyl-3-pyrazol-1-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

• Compound Name: 2-methyl-1-[2-[6-[4-[2-[1-(2-methyl-3-pyrazol-1-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
• PubChem CID: 91494203
• Molecular Formula: C42H44N10O2
• Molecular Weight: 720.88 g/mol
• Exact Mass: 720.36
• IUPAC Name: 2-methyl-1-[2-[6-[4-[2-[1-(2-methyl-3-pyrazol-1-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
• SMILES: CC(Cn1cccn1)C(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc5nc(C6CCCN6C(=O)C(C)Cn6cccn6)[nH]c5c4)cc3)cc2[nH]1
• InChI: InChI=1S/C42H44N10O2/c1-27(25-49-19-5-17-43-49)41(53)51-21-3-7-37(51)39-45-33-15-13-31(23-35(33)47-39)29-9-11-30(12-10-29)32-14-16-34-36(24-32)48-40(46-34)38-8-4-22-52(38)42(54)28(2)26-50-20-6-18-44-50/h5-6,9-20,23-24,27-28,37-38H,3-4,7-8,21-22,25-26H2,1-2H3,(H,45,47)(H,46,48)
• InChIKey: WPMQMMWOYSCHNT-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 133.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.88
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[6-[4-[2-[1-(2-methyl-3-pyrazol-1-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one?

The IUPAC name of 2-methyl-1-[2-[6-[4-[2-[1-(2-methyl-3-pyrazol-1-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one (CID 91494203) is 2-methyl-1-[2-[6-[4-[2-[1-(2-methyl-3-pyrazol-1-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one.

What is the SMILES notation for 2-methyl-1-[2-[6-[4-[2-[1-(2-methyl-3-pyrazol-1-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one?

The canonical SMILES for 2-methyl-1-[2-[6-[4-[2-[1-(2-methyl-3-pyrazol-1-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one is CC(Cn1cccn1)C(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc5nc(C6CCCN6C(=O)C(C)Cn6cccn6)[nH]c5c4)cc3)cc2[nH]1.

What is the InChIKey of 2-methyl-1-[2-[6-[4-[2-[1-(2-methyl-3-pyrazol-1-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one?

The InChIKey is WPMQMMWOYSCHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N10O2/c1-27(25-49-19-5-17-43-49)41(53)51-21-3-7-37(51)39-45-33-15-13-31(23-35(33)47-39)29-9-11-30(12-10-29)32-14-16-34-36(24-32)48-40(46-34)38-8-4-22-52(38)42(54)28(2)26-50-20-6-18-44-50/h5-6,9-20,23-24,27-28,37-38H,3-4,7-8,21-22,25-26H2,1-2H3,(H,45,47)(H,46,48).

What are the key properties of 2-methyl-1-[2-[6-[4-[2-[1-(2-methyl-3-pyrazol-1-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one?

2-methyl-1-[2-[6-[4-[2-[1-(2-methyl-3-pyrazol-1-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one has a molecular weight of 720.88 g/mol, XLogP of 7.17, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-[6-[4-[2-[1-(2-methyl-3-pyrazol-1-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 91494203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).