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

C21H25FN4O2S — CID 18792776

IUPAC6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-[2-(methoxymethyl)pyrrolidin-1-yl]-1H-benzimidazole
SMILESCOCC1CCCN1c1cc2nc(SCc3nccc(OC)c3C)[nH]c2cc1F
InChIInChI=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)
InChIKeyOTUJFQGSJLZGHE-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.32
Rot. Bonds7

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 Name6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-[2-(methoxymethyl)pyrrolidin-1-yl]-1H-benzimidazole
PubChem CID18792776
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC Name6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-[2-(methoxymethyl)pyrrolidin-1-yl]-1H-benzimidazole
SMILESCOCC1CCCN1c1cc2nc(SCc3nccc(OC)c3C)[nH]c2cc1F
InChIInChI=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)
InChIKeyOTUJFQGSJLZGHE-UHFFFAOYSA-N
XLogP4.32
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).