2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole

C20H23FN4O — CID 75410755

IUPAC2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
SMILESCc1cc2nc(CO[C@H]3CN(Cc4ccccn4)C[C@H]3F)[nH]c2cc1C
InChIInChI=1S/C20H23FN4O/c1-13-7-17-18(8-14(13)2)24-20(23-17)12-26-19-11-25(10-16(19)21)9-15-5-3-4-6-22-15/h3-8,16,19H,9-12H2,1-2H3,(H,23,24)/t16-,19+/m1/s1
InChIKeyJPNCARVVMIBOBS-APWZRJJASA-N
MW354.43 g/mol
LogP3.31
Rot. Bonds5

About 2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole

2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole (PubChem CID 75410755) has the molecular formula C20H23FN4O and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
PubChem CID75410755
Molecular FormulaC20H23FN4O
Molecular Weight354.43 g/mol
Exact Mass354.19
IUPAC Name2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
SMILESCc1cc2nc(CO[C@H]3CN(Cc4ccccn4)C[C@H]3F)[nH]c2cc1C
InChIInChI=1S/C20H23FN4O/c1-13-7-17-18(8-14(13)2)24-20(23-17)12-26-19-11-25(10-16(19)21)9-15-5-3-4-6-22-15/h3-8,16,19H,9-12H2,1-2H3,(H,23,24)/t16-,19+/m1/s1
InChIKeyJPNCARVVMIBOBS-APWZRJJASA-N
XLogP3.31
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-fluoro-2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole
CID 75410638
2-[[1-(cyclopropylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
CID 162821104
2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
CID 75410754
2-[[(3S,4R)-4-fluoro-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
CID 75410733
2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carbonitrile
CID 75410706
3-[[3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]methyl]quinoline
CID 163057090
2-[[(3S,4R)-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
CID 75410711
2-[[4-fluoro-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]oxymethyl]-3H-imidazo[4,5-c]pyridine
CID 162798643
2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1H-benzimidazole
CID 11289781
6-chloro-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1H-benzimidazole
CID 75510403
2-[[(3S,4R)-1-cyclobutyl-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
CID 75410716
[3-fluoro-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]-phenylmethanone
CID 162954746

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole?
The IUPAC name of 2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole (CID 75410755) is 2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole.
What is the SMILES notation for 2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole?
The canonical SMILES for 2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole is Cc1cc2nc(CO[C@H]3CN(Cc4ccccn4)C[C@H]3F)[nH]c2cc1C.
What is the InChIKey of 2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole?
The InChIKey is JPNCARVVMIBOBS-APWZRJJASA-N. The full InChI is InChI=1S/C20H23FN4O/c1-13-7-17-18(8-14(13)2)24-20(23-17)12-26-19-11-25(10-16(19)21)9-15-5-3-4-6-22-15/h3-8,16,19H,9-12H2,1-2H3,(H,23,24)/t16-,19+/m1/s1.
What are the key properties of 2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole?
2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole has a molecular weight of 354.43 g/mol, XLogP of 3.31, 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-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole is sourced from PubChem (CID 75410755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).