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

C20H23FN4O3 — CID 75410690

IUPAC2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(CO[C@H]3CN(Cc4ccc(OC)nc4)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C20H23FN4O3/c1-26-14-4-5-16-17(7-14)24-19(23-16)12-28-18-11-25(10-15(18)21)9-13-3-6-20(27-2)22-8-13/h3-8,15,18H,9-12H2,1-2H3,(H,23,24)/t15-,18+/m1/s1
InChIKeyJSIJNCQFHGWLKR-QAPCUYQASA-N
MW386.43 g/mol
LogP2.71
Rot. Bonds7

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

2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole (PubChem CID 75410690) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole
PubChem CID75410690
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Name2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(CO[C@H]3CN(Cc4ccc(OC)nc4)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C20H23FN4O3/c1-26-14-4-5-16-17(7-14)24-19(23-16)12-28-18-11-25(10-15(18)21)9-13-3-6-20(27-2)22-8-13/h3-8,15,18H,9-12H2,1-2H3,(H,23,24)/t15-,18+/m1/s1
InChIKeyJSIJNCQFHGWLKR-QAPCUYQASA-N
XLogP2.71
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole?
The IUPAC name of 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole (CID 75410690) is 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole.
What is the SMILES notation for 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole?
The canonical SMILES for 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole is COc1ccc2nc(CO[C@H]3CN(Cc4ccc(OC)nc4)C[C@H]3F)[nH]c2c1.
What is the InChIKey of 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole?
The InChIKey is JSIJNCQFHGWLKR-QAPCUYQASA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-26-14-4-5-16-17(7-14)24-19(23-16)12-28-18-11-25(10-15(18)21)9-13-3-6-20(27-2)22-8-13/h3-8,15,18H,9-12H2,1-2H3,(H,23,24)/t15-,18+/m1/s1.
What are the key properties of 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole?
2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole has a molecular weight of 386.43 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole is sourced from PubChem (CID 75410690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).