6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-[2-(methoxymethyl)pyrrolidin-1-yl]-1H-benzimidazole

C21H25FN4O2S — CID 18792776

About 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-[2-(methoxymethyl)pyrrolidin-1-yl]-1H-benzimidazole

6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-[2-(methoxymethyl)pyrrolidin-1-yl]-1H-benzimidazole (PubChem CID 18792776) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-[2-(methoxymethyl)pyrrolidin-1-yl]-1H-benzimidazole.

Molecular Properties

• Compound Name: 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-[2-(methoxymethyl)pyrrolidin-1-yl]-1H-benzimidazole
• PubChem CID: 18792776
• Molecular Formula: C21H25FN4O2S
• Molecular Weight: 416.52 g/mol
• Exact Mass: 416.17
• IUPAC Name: 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-[2-(methoxymethyl)pyrrolidin-1-yl]-1H-benzimidazole
• SMILES: COCC1CCCN1c1cc2nc(SCc3nccc(OC)c3C)[nH]c2cc1F
• InChI: InChI=1S/C21H25FN4O2S/c1-13-18(23-7-6-20(13)28-3)12-29-21-24-16-9-15(22)19(10-17(16)25-21)26-8-4-5-14(26)11-27-2/h6-7,9-10,14H,4-5,8,11-12H2,1-3H3,(H,24,25)
• InChIKey: OTUJFQGSJLZGHE-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.52
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-[2-(methoxymethyl)pyrrolidin-1-yl]-1H-benzimidazole?

The IUPAC name of 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-[2-(methoxymethyl)pyrrolidin-1-yl]-1H-benzimidazole (CID 18792776) is 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-[2-(methoxymethyl)pyrrolidin-1-yl]-1H-benzimidazole.

What is the SMILES notation for 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-[2-(methoxymethyl)pyrrolidin-1-yl]-1H-benzimidazole?

The canonical SMILES for 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-[2-(methoxymethyl)pyrrolidin-1-yl]-1H-benzimidazole is COCC1CCCN1c1cc2nc(SCc3nccc(OC)c3C)[nH]c2cc1F.

What is the InChIKey of 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-[2-(methoxymethyl)pyrrolidin-1-yl]-1H-benzimidazole?

The InChIKey is OTUJFQGSJLZGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c1-13-18(23-7-6-20(13)28-3)12-29-21-24-16-9-15(22)19(10-17(16)25-21)26-8-4-5-14(26)11-27-2/h6-7,9-10,14H,4-5,8,11-12H2,1-3H3,(H,24,25).

What are the key properties of 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-[2-(methoxymethyl)pyrrolidin-1-yl]-1H-benzimidazole?

6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-[2-(methoxymethyl)pyrrolidin-1-yl]-1H-benzimidazole has a molecular weight of 416.52 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-[2-(methoxymethyl)pyrrolidin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 18792776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).