1-[3-amino-2-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

C21H26FN3O — CID 137471009

IUPAC1-[3-amino-2-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(N)C1Cc1cccc(-c2cccc(F)c2)n1
InChIInChI=1S/C21H26FN3O/c1-21(2,3)20(26)25-11-10-17(23)19(25)13-16-8-5-9-18(24-16)14-6-4-7-15(22)12-14/h4-9,12,17,19H,10-11,13,23H2,1-3H3
InChIKeyIJNOLLPGQKLQHG-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.40
Rot. Bonds3

About 1-[3-amino-2-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

1-[3-amino-2-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 137471009) has the molecular formula C21H26FN3O and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-[3-amino-2-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-amino-2-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID137471009
Molecular FormulaC21H26FN3O
Molecular Weight355.46 g/mol
Exact Mass355.21
IUPAC Name1-[3-amino-2-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(N)C1Cc1cccc(-c2cccc(F)c2)n1
InChIInChI=1S/C21H26FN3O/c1-21(2,3)20(26)25-11-10-17(23)19(25)13-16-8-5-9-18(24-16)14-6-4-7-15(22)12-14/h4-9,12,17,19H,10-11,13,23H2,1-3H3
InChIKeyIJNOLLPGQKLQHG-UHFFFAOYSA-N
XLogP3.40
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-amino-2-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 137471006
3-amino-2-[(6-phenyl-2-pyridinyl)methyl]piperidine-1-carboxylic acid
CID 154960189
ethyl 3-amino-2-[(6-phenyl-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 137470952
[(2R,3R)-3-amino-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-1-yl]-cyclobutylmethanone
CID 156533967
[3-amino-2-[[4-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-1-yl]-cyclobutylmethanone
CID 137471212
N-[(2R,3R)-2-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461339
6-(3-fluorophenyl)pyridine-2-carboxylic acid
CID 24730139
6-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-7-(methylsulfonylmethylamino)-6,7,8,9-tetrahydroquinolizin-4-one
CID 160611786
1-[(3R)-3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 95093754
3-amino-2-[(3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid
CID 154960242
tert-butyl (2S,3S)-3-amino-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]pyrrolidine-1-carboxylate
CID 177365974
1-[4-[6-(3-fluorophenyl)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95819548

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-2-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-amino-2-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (CID 137471009) is 1-[3-amino-2-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-amino-2-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-amino-2-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC(N)C1Cc1cccc(-c2cccc(F)c2)n1.
What is the InChIKey of 1-[3-amino-2-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is IJNOLLPGQKLQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O/c1-21(2,3)20(26)25-11-10-17(23)19(25)13-16-8-5-9-18(24-16)14-6-4-7-15(22)12-14/h4-9,12,17,19H,10-11,13,23H2,1-3H3.
What are the key properties of 1-[3-amino-2-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
1-[3-amino-2-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 355.46 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-2-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 137471009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).