2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine

C17H16FN3O — CID 167539171

IUPAC2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine
SMILES[C-]#[N+]c1cccc(F)c1N1CC[C@H](Oc2ccc(C)cn2)C1
InChIInChI=1S/C17H16FN3O/c1-12-6-7-16(20-10-12)22-13-8-9-21(11-13)17-14(18)4-3-5-15(17)19-2/h3-7,10,13H,8-9,11H2,1H3/t13-/m0/s1
InChIKeyIYXXJUZIXORJKZ-ZDUSSCGKSA-N
MW297.33 g/mol
LogP3.74
Rot. Bonds3

About 2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine

2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine (PubChem CID 167539171) has the molecular formula C17H16FN3O and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine.

Molecular Properties

Compound Name2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine
PubChem CID167539171
Molecular FormulaC17H16FN3O
Molecular Weight297.33 g/mol
Exact Mass297.13
IUPAC Name2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine
SMILES[C-]#[N+]c1cccc(F)c1N1CC[C@H](Oc2ccc(C)cn2)C1
InChIInChI=1S/C17H16FN3O/c1-12-6-7-16(20-10-12)22-13-8-9-21(11-13)17-14(18)4-3-5-15(17)19-2/h3-7,10,13H,8-9,11H2,1H3/t13-/m0/s1
InChIKeyIYXXJUZIXORJKZ-ZDUSSCGKSA-N
XLogP3.74
TPSA29.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-[(3S)-1-(2-phenylphenyl)pyrrolidin-3-yl]oxypyridine
CID 167682110
1,4-difluoro-2-isocyanobenzene;2-[(3R)-1-(4-fluoro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-fluoro-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;sulfuric acid;hydrochloride
CID 167696331
5-methyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine
CID 75484484
5-chloro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide
CID 167560910
5-(2-chlorophenyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenol
CID 167557528
(3,5-difluoro-2-hydroxyphenyl)-[3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]methanone
CID 146106621
[2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenyl]methanediol
CID 167556214
3-methyl-1-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]butan-1-one
CID 167585567
1-[2-fluoro-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]ethanone
CID 133446287
tert-butyl 3-[(5-methyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 24902580
4-bromo-1-fluoro-2-isocyanobenzene;2-[(3S)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;hydrochloride
CID 167588890
4-bromo-1-fluoro-2-isocyanobenzene;2-[(3R)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-bromo-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride
CID 167588891

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine?
The IUPAC name of 2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine (CID 167539171) is 2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine.
What is the SMILES notation for 2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine?
The canonical SMILES for 2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine is [C-]#[N+]c1cccc(F)c1N1CC[C@H](Oc2ccc(C)cn2)C1.
What is the InChIKey of 2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine?
The InChIKey is IYXXJUZIXORJKZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16FN3O/c1-12-6-7-16(20-10-12)22-13-8-9-21(11-13)17-14(18)4-3-5-15(17)19-2/h3-7,10,13H,8-9,11H2,1H3/t13-/m0/s1.
What are the key properties of 2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine?
2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine has a molecular weight of 297.33 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine is sourced from PubChem (CID 167539171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).