3-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzonitrile

C21H21FN4O — CID 75410715

IUPAC3-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzonitrile
SMILESCc1ccc2nc(CO[C@H]3CN(Cc4cccc(C#N)c4)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C21H21FN4O/c1-14-5-6-18-19(7-14)25-21(24-18)13-27-20-12-26(11-17(20)22)10-16-4-2-3-15(8-16)9-23/h2-8,17,20H,10-13H2,1H3,(H,24,25)/t17-,20+/m1/s1
InChIKeyYCVJDXVQRGWYOS-XLIONFOSSA-N
MW364.42 g/mol
LogP3.48
Rot. Bonds5

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

3-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 75410715) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is 3-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID75410715
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC Name3-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzonitrile
SMILESCc1ccc2nc(CO[C@H]3CN(Cc4cccc(C#N)c4)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C21H21FN4O/c1-14-5-6-18-19(7-14)25-21(24-18)13-27-20-12-26(11-17(20)22)10-16-4-2-3-15(8-16)9-23/h2-8,17,20H,10-13H2,1H3,(H,24,25)/t17-,20+/m1/s1
InChIKeyYCVJDXVQRGWYOS-XLIONFOSSA-N
XLogP3.48
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carbonitrile
CID 75410706
2-[[(3S,4R)-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
CID 75410711
3-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile
CID 75410555
2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
CID 75410721
2-[[(3S,4R)-4-fluoro-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
CID 75410733
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)-1-cyclobutyl-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
CID 75410716
4-[[3-fluoro-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzoic acid
CID 162798851
2-[[4-fluoro-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]oxymethyl]-3H-imidazo[4,5-c]pyridine
CID 162798643
2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
CID 75410754
3-[[3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]methyl]quinoline
CID 163057090

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzonitrile (CID 75410715) is 3-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzonitrile is Cc1ccc2nc(CO[C@H]3CN(Cc4cccc(C#N)c4)C[C@H]3F)[nH]c2c1.
What is the InChIKey of 3-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is YCVJDXVQRGWYOS-XLIONFOSSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-14-5-6-18-19(7-14)25-21(24-18)13-27-20-12-26(11-17(20)22)10-16-4-2-3-15(8-16)9-23/h2-8,17,20H,10-13H2,1H3,(H,24,25)/t17-,20+/m1/s1.
What are the key properties of 3-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzonitrile?
3-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 364.42 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 75410715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).