2-[[(3S,4R)-4-fluoro-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole

C19H21FN4O — CID 75410602

IUPAC2-[[(3S,4R)-4-fluoro-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole
SMILESCc1cccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccccc4[nH]3)C2)n1
InChIInChI=1S/C19H21FN4O/c1-13-5-4-6-14(21-13)9-24-10-15(20)18(11-24)25-12-19-22-16-7-2-3-8-17(16)23-19/h2-8,15,18H,9-12H2,1H3,(H,22,23)/t15-,18+/m1/s1
InChIKeyFZQOHTSWALFBHJ-QAPCUYQASA-N
MW340.40 g/mol
LogP3.01
Rot. Bonds5

About 2-[[(3S,4R)-4-fluoro-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole

2-[[(3S,4R)-4-fluoro-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole (PubChem CID 75410602) has the molecular formula C19H21FN4O and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-[[(3S,4R)-4-fluoro-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[(3S,4R)-4-fluoro-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole
PubChem CID75410602
Molecular FormulaC19H21FN4O
Molecular Weight340.40 g/mol
Exact Mass340.17
IUPAC Name2-[[(3S,4R)-4-fluoro-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole
SMILESCc1cccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccccc4[nH]3)C2)n1
InChIInChI=1S/C19H21FN4O/c1-13-5-4-6-14(21-13)9-24-10-15(20)18(11-24)25-12-19-22-16-7-2-3-8-17(16)23-19/h2-8,15,18H,9-12H2,1H3,(H,22,23)/t15-,18+/m1/s1
InChIKeyFZQOHTSWALFBHJ-QAPCUYQASA-N
XLogP3.01
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-4-fluoro-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole?
The IUPAC name of 2-[[(3S,4R)-4-fluoro-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole (CID 75410602) is 2-[[(3S,4R)-4-fluoro-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[(3S,4R)-4-fluoro-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole?
The canonical SMILES for 2-[[(3S,4R)-4-fluoro-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole is Cc1cccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccccc4[nH]3)C2)n1.
What is the InChIKey of 2-[[(3S,4R)-4-fluoro-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole?
The InChIKey is FZQOHTSWALFBHJ-QAPCUYQASA-N. The full InChI is InChI=1S/C19H21FN4O/c1-13-5-4-6-14(21-13)9-24-10-15(20)18(11-24)25-12-19-22-16-7-2-3-8-17(16)23-19/h2-8,15,18H,9-12H2,1H3,(H,22,23)/t15-,18+/m1/s1.
What are the key properties of 2-[[(3S,4R)-4-fluoro-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole?
2-[[(3S,4R)-4-fluoro-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole has a molecular weight of 340.40 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-4-fluoro-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole is sourced from PubChem (CID 75410602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).