[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone

C17H21FN2O — CID 83220835

IUPAC[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
SMILESCCC1CCC(C)N1C(=O)c1ccc(C#CCN)c(F)c1
InChIInChI=1S/C17H21FN2O/c1-3-15-9-6-12(2)20(15)17(21)14-8-7-13(5-4-10-19)16(18)11-14/h7-8,11-12,15H,3,6,9-10,19H2,1-2H3
InChIKeyDFMKGEFTYXBSRK-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.54
Rot. Bonds2

About [4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone

[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone (PubChem CID 83220835) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is [4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
PubChem CID83220835
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
SMILESCCC1CCC(C)N1C(=O)c1ccc(C#CCN)c(F)c1
InChIInChI=1S/C17H21FN2O/c1-3-15-9-6-12(2)20(15)17(21)14-8-7-13(5-4-10-19)16(18)11-14/h7-8,11-12,15H,3,6,9-10,19H2,1-2H3
InChIKeyDFMKGEFTYXBSRK-UHFFFAOYSA-N
XLogP2.54
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968296
[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 104968273
(2-ethyl-5-methylpyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone
CID 83220481
[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930858
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968304
[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537069
[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799391
(2-ethyl-5-methylpyrrolidin-1-yl)-(2-hydrazinyl-4-pyridinyl)methanone
CID 83222002
(6-amino-3-pyridinyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
CID 83221125
(2-ethyl-5-methylpyrrolidin-1-yl)-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 83220602
[4-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968290
(3-amino-5-methylphenyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
CID 113396247

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone?
The IUPAC name of [4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone (CID 83220835) is [4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for [4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone is CCC1CCC(C)N1C(=O)c1ccc(C#CCN)c(F)c1.
What is the InChIKey of [4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone?
The InChIKey is DFMKGEFTYXBSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-3-15-9-6-12(2)20(15)17(21)14-8-7-13(5-4-10-19)16(18)11-14/h7-8,11-12,15H,3,6,9-10,19H2,1-2H3.
What are the key properties of [4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone?
[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone has a molecular weight of 288.37 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 83220835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).