[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone

C₂₃H₂₃N₅O — CID 118682966

About [(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone

[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone (PubChem CID 118682966) has the molecular formula C₂₃H₂₃N₅O and a molecular weight of 385.47 g/mol. Its IUPAC name is [(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
• PubChem CID: 118682966
• Molecular Formula: C₂₃H₂₃N₅O
• Molecular Weight: 385.47 g/mol
• Exact Mass: 385.19
• IUPAC Name: [(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
• SMILES: C[C@H]1CC(Cn2cnc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)c1ccccc1
• InChI: InChI=1S/C23H23N5O/c1-16-9-17(14-28(16)23(29)18-5-3-2-4-6-18)13-27-15-24-21-10-19(7-8-22(21)27)20-11-25-26-12-20/h2-8,10-12,15-17H,9,13-14H2,1H3,(H,25,26)/t16-,17?/m0/s1
• InChIKey: XVKSAQPHWOIGHF-BHWOMJMDSA-N
• XLogP: 3.98
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.47
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone?

The IUPAC name of [(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone (CID 118682966) is [(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone.

What is the SMILES notation for [(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone?

The canonical SMILES for [(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone is C[C@H]1CC(Cn2cnc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)c1ccccc1.

What is the InChIKey of [(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone?

The InChIKey is XVKSAQPHWOIGHF-BHWOMJMDSA-N. The full InChI is InChI=1S/C23H23N5O/c1-16-9-17(14-28(16)23(29)18-5-3-2-4-6-18)13-27-15-24-21-10-19(7-8-22(21)27)20-11-25-26-12-20/h2-8,10-12,15-17H,9,13-14H2,1H3,(H,25,26)/t16-,17?/m0/s1.

What are the key properties of [(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone?

[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone has a molecular weight of 385.47 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 118682966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118682966 — identifiers, structure, computed properties (public domain)

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