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

C20H23FN4O — CID 75410623

IUPAC2-[[(3S,4R)-4-fluoro-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole
SMILESCc1cccnc1CN1C[C@@H](F)[C@@H](OCc2nc3ccccc3n2C)C1
InChIInChI=1S/C20H23FN4O/c1-14-6-5-9-22-17(14)11-25-10-15(21)19(12-25)26-13-20-23-16-7-3-4-8-18(16)24(20)2/h3-9,15,19H,10-13H2,1-2H3/t15-,19+/m1/s1
InChIKeyXMUHALYTURLGKF-BEFAXECRSA-N
MW354.43 g/mol
LogP3.02
Rot. Bonds5

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

2-[[(3S,4R)-4-fluoro-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole (PubChem CID 75410623) has the molecular formula C20H23FN4O and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-[[(3S,4R)-4-fluoro-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[[(3S,4R)-4-fluoro-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole
PubChem CID75410623
Molecular FormulaC20H23FN4O
Molecular Weight354.43 g/mol
Exact Mass354.19
IUPAC Name2-[[(3S,4R)-4-fluoro-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole
SMILESCc1cccnc1CN1C[C@@H](F)[C@@H](OCc2nc3ccccc3n2C)C1
InChIInChI=1S/C20H23FN4O/c1-14-6-5-9-22-17(14)11-25-10-15(21)19(12-25)26-13-20-23-16-7-3-4-8-18(16)24(20)2/h3-9,15,19H,10-13H2,1-2H3/t15-,19+/m1/s1
InChIKeyXMUHALYTURLGKF-BEFAXECRSA-N
XLogP3.02
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3S,4R)-4-fluoro-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole
CID 75410614
2-[[(3S,4R)-4-fluoro-1-(oxan-4-yl)pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole
CID 75410610
2-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
CID 112651453
2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
CID 75410510
1-methyl-2-[[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methyl]benzimidazole
CID 125023444
2-[1-[(3-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]ethanethioamide
CID 115982441
(3aR,6aS)-5-[(3-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660794
2-[[(1R,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1-methylbenzimidazole
CID 133111250
2-(iodomethyl)-1-methylbenzimidazole
CID 20803299
1-methyl-2-[[(1S,4S)-5-[(1-methylbenzimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzimidazole
CID 102484209
(3aS,4S,6aR)-2-[(1-methylbenzimidazol-2-yl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670095
(4S,5S)-5-(2-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol
CID 155987584

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-4-fluoro-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole?
The IUPAC name of 2-[[(3S,4R)-4-fluoro-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole (CID 75410623) is 2-[[(3S,4R)-4-fluoro-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[[(3S,4R)-4-fluoro-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole?
The canonical SMILES for 2-[[(3S,4R)-4-fluoro-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole is Cc1cccnc1CN1C[C@@H](F)[C@@H](OCc2nc3ccccc3n2C)C1.
What is the InChIKey of 2-[[(3S,4R)-4-fluoro-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole?
The InChIKey is XMUHALYTURLGKF-BEFAXECRSA-N. The full InChI is InChI=1S/C20H23FN4O/c1-14-6-5-9-22-17(14)11-25-10-15(21)19(12-25)26-13-20-23-16-7-3-4-8-18(16)24(20)2/h3-9,15,19H,10-13H2,1-2H3/t15-,19+/m1/s1.
What are the key properties of 2-[[(3S,4R)-4-fluoro-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole?
2-[[(3S,4R)-4-fluoro-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole has a molecular weight of 354.43 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-4-fluoro-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole is sourced from PubChem (CID 75410623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).