2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carbonitrile

C20H20FN5O2 — CID 75410706

IUPAC2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carbonitrile
SMILESCOc1cccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccc(C#N)cc4[nH]3)C2)n1
InChIInChI=1S/C20H20FN5O2/c1-27-20-4-2-3-14(23-20)9-26-10-15(21)18(11-26)28-12-19-24-16-6-5-13(8-22)7-17(16)25-19/h2-7,15,18H,9-12H2,1H3,(H,24,25)/t15-,18+/m1/s1
InChIKeyLPIAZQZPYWOQPX-QAPCUYQASA-N
MW381.41 g/mol
LogP2.58
Rot. Bonds6

About 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carbonitrile

2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 75410706) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carbonitrile
PubChem CID75410706
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Name2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carbonitrile
SMILESCOc1cccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccc(C#N)cc4[nH]3)C2)n1
InChIInChI=1S/C20H20FN5O2/c1-27-20-4-2-3-14(23-20)9-26-10-15(21)18(11-26)28-12-19-24-16-6-5-13(8-22)7-17(16)25-19/h2-7,15,18H,9-12H2,1H3,(H,24,25)/t15-,18+/m1/s1
InChIKeyLPIAZQZPYWOQPX-QAPCUYQASA-N
XLogP2.58
TPSA87.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzonitrile
CID 75410715
4-[[(3R,4S)-3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methoxy]pyrrolidin-1-yl]methyl]benzonitrile
CID 75410660
2-[(1-benzoyl-4-fluoropyrrolidin-3-yl)oxymethyl]-3H-benzimidazole-5-carbonitrile
CID 162802368
2-[[(3S,4R)-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
CID 75410711
6-fluoro-2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole
CID 75410638
2-[[4-fluoro-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carbonitrile
CID 162798056
2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
CID 75410755
3-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile
CID 75410555
2-[[(3S,4R)-4-fluoro-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
CID 75410733
4-[[3-fluoro-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzoic acid
CID 162798851
2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
CID 75410721
6-[3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile
CID 162798316

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carbonitrile (CID 75410706) is 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carbonitrile is COc1cccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccc(C#N)cc4[nH]3)C2)n1.
What is the InChIKey of 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is LPIAZQZPYWOQPX-QAPCUYQASA-N. The full InChI is InChI=1S/C20H20FN5O2/c1-27-20-4-2-3-14(23-20)9-26-10-15(21)18(11-26)28-12-19-24-16-6-5-13(8-22)7-17(16)25-19/h2-7,15,18H,9-12H2,1H3,(H,24,25)/t15-,18+/m1/s1.
What are the key properties of 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carbonitrile?
2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 381.41 g/mol, XLogP of 2.58, 6 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-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 75410706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).