[(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C22H20ClFN6O — CID 118127211

About [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118127211) has the molecular formula C22H20ClFN6O and a molecular weight of 438.89 g/mol. Its IUPAC name is [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 118127211
• Molecular Formula: C22H20ClFN6O
• Molecular Weight: 438.89 g/mol
• Exact Mass: 438.14
• IUPAC Name: [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
• SMILES: Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](F)C[C@H]2c2nc3c(C)c(Cl)ccc3[nH]2)c1
• InChI: InChI=1S/C22H20ClFN6O/c1-12-3-6-18(30-25-7-8-26-30)15(9-12)22(31)29-11-14(24)10-19(29)21-27-17-5-4-16(23)13(2)20(17)28-21/h3-9,14,19H,10-11H2,1-2H3,(H,27,28)/t14-,19+/m1/s1
• InChIKey: BHKUHYOMYDNXGE-KUHUBIRLSA-N
• XLogP: 4.34
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.89
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 118127211) is [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](F)C[C@H]2c2nc3c(C)c(Cl)ccc3[nH]2)c1.

What is the InChIKey of [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

The InChIKey is BHKUHYOMYDNXGE-KUHUBIRLSA-N. The full InChI is InChI=1S/C22H20ClFN6O/c1-12-3-6-18(30-25-7-8-26-30)15(9-12)22(31)29-11-14(24)10-19(29)21-27-17-5-4-16(23)13(2)20(17)28-21/h3-9,14,19H,10-11H2,1-2H3,(H,27,28)/t14-,19+/m1/s1.

What are the key properties of [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

[(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 438.89 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).