2-[[(3S,4R)-4-fluoro-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole

C19H21FN4O2 — CID 75410679

IUPAC2-[[(3S,4R)-4-fluoro-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(CO[C@H]3CN(Cc4cccnc4)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C19H21FN4O2/c1-25-14-4-5-16-17(7-14)23-19(22-16)12-26-18-11-24(10-15(18)20)9-13-3-2-6-21-8-13/h2-8,15,18H,9-12H2,1H3,(H,22,23)/t15-,18+/m1/s1
InChIKeyRRMKUBKJUCYIRB-QAPCUYQASA-N
MW356.40 g/mol
LogP2.71
Rot. Bonds6

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

2-[[(3S,4R)-4-fluoro-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole (PubChem CID 75410679) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[[(3S,4R)-4-fluoro-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-[[(3S,4R)-4-fluoro-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole
PubChem CID75410679
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name2-[[(3S,4R)-4-fluoro-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(CO[C@H]3CN(Cc4cccnc4)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C19H21FN4O2/c1-25-14-4-5-16-17(7-14)23-19(22-16)12-26-18-11-24(10-15(18)20)9-13-3-2-6-21-8-13/h2-8,15,18H,9-12H2,1H3,(H,22,23)/t15-,18+/m1/s1
InChIKeyRRMKUBKJUCYIRB-QAPCUYQASA-N
XLogP2.71
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(3S,4R)-4-fluoro-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-4-fluoro-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole?
The IUPAC name of 2-[[(3S,4R)-4-fluoro-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole (CID 75410679) is 2-[[(3S,4R)-4-fluoro-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole.
What is the SMILES notation for 2-[[(3S,4R)-4-fluoro-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole?
The canonical SMILES for 2-[[(3S,4R)-4-fluoro-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole is COc1ccc2nc(CO[C@H]3CN(Cc4cccnc4)C[C@H]3F)[nH]c2c1.
What is the InChIKey of 2-[[(3S,4R)-4-fluoro-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole?
The InChIKey is RRMKUBKJUCYIRB-QAPCUYQASA-N. The full InChI is InChI=1S/C19H21FN4O2/c1-25-14-4-5-16-17(7-14)23-19(22-16)12-26-18-11-24(10-15(18)20)9-13-3-2-6-21-8-13/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-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole?
2-[[(3S,4R)-4-fluoro-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole has a molecular weight of 356.40 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-4-fluoro-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole is sourced from PubChem (CID 75410679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).