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

C19H21FN4O2 — CID 75410598

IUPAC2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole
SMILESCOc1cccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccccc4[nH]3)C2)n1
InChIInChI=1S/C19H21FN4O2/c1-25-19-8-4-5-13(21-19)9-24-10-14(20)17(11-24)26-12-18-22-15-6-2-3-7-16(15)23-18/h2-8,14,17H,9-12H2,1H3,(H,22,23)/t14-,17+/m1/s1
InChIKeyAGNXAGBKPIGIHG-PBHICJAKSA-N
MW356.40 g/mol
LogP2.71
Rot. Bonds6

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

2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole (PubChem CID 75410598) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole
PubChem CID75410598
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole
SMILESCOc1cccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccccc4[nH]3)C2)n1
InChIInChI=1S/C19H21FN4O2/c1-25-19-8-4-5-13(21-19)9-24-10-14(20)17(11-24)26-12-18-22-15-6-2-3-7-16(15)23-18/h2-8,14,17H,9-12H2,1H3,(H,22,23)/t14-,17+/m1/s1
InChIKeyAGNXAGBKPIGIHG-PBHICJAKSA-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

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Related Compounds

2-{4-[2-(piperidin-1-yl)ethoxy]phenoxy}-1H-1,3-benzodiazole
CID 11198512
2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenoxy}-1H-1,3-benzodiazole
CID 11359197
2-{4-[2-(azepan-1-yl)ethoxy]phenoxy}-1H-1,3-benzodiazole
CID 24901581
2-[4-(4-Methoxy-phenyl)-piperazin-1-ylmethyl]-1H-benzoimidazole
CID 667675
2-(phenoxymethyl)-1-propyl-1H-benzimidazole
CID 921242
2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1H-benzimidazole
CID 4826074
2-[(4-methoxyphenoxy)methyl]-1H-benzimidazole
CID 394278
2-{4-[3-(piperidin-1-yl)propoxy]phenoxy}-1H-1,3-benzodiazole
CID 24901595
4-{2-[4-(1H-1,3-benzodiazol-2-yloxy)phenoxy]ethyl}morpholine
CID 11279206
2-(trifluoromethyl)-7-(2-(4-(2-(trifluoromethyl)-1H-benzo[d]imidazol-4-yl)piperazin-1-yl)ethoxy)-1H-benzo[d]imidazole
CID 44560995
1-Ethyl-2-phenoxymethyl-1H-benzoimidazole
CID 709590
2-[(2-methoxyphenoxy)methyl]-1H-benzimidazole
CID 752039

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole?
The IUPAC name of 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole (CID 75410598) is 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole?
The canonical SMILES for 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole is COc1cccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccccc4[nH]3)C2)n1.
What is the InChIKey of 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole?
The InChIKey is AGNXAGBKPIGIHG-PBHICJAKSA-N. The full InChI is InChI=1S/C19H21FN4O2/c1-25-19-8-4-5-13(21-19)9-24-10-14(20)17(11-24)26-12-18-22-15-6-2-3-7-16(15)23-18/h2-8,14,17H,9-12H2,1H3,(H,22,23)/t14-,17+/m1/s1.
What are the key properties of 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole?
2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-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-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole is sourced from PubChem (CID 75410598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).