[2-(3-aminoprop-1-ynyl)-5-fluorophenyl]-(3,4-dimethylpyrrolidin-1-yl)methanone

C16H19FN2O — CID 79181103

IUPAC[2-(3-aminoprop-1-ynyl)-5-fluorophenyl]-(3,4-dimethylpyrrolidin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc(F)ccc2C#CCN)CC1C
InChIInChI=1S/C16H19FN2O/c1-11-9-19(10-12(11)2)16(20)15-8-14(17)6-5-13(15)4-3-7-18/h5-6,8,11-12H,7,9-10,18H2,1-2H3
InChIKeyDFDKEKXBGMOWNY-UHFFFAOYSA-N
MW274.34 g/mol
LogP1.86
Rot. Bonds1

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

[2-(3-aminoprop-1-ynyl)-5-fluorophenyl]-(3,4-dimethylpyrrolidin-1-yl)methanone (PubChem CID 79181103) has the molecular formula C16H19FN2O and a molecular weight of 274.34 g/mol. Its IUPAC name is [2-(3-aminoprop-1-ynyl)-5-fluorophenyl]-(3,4-dimethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(3-aminoprop-1-ynyl)-5-fluorophenyl]-(3,4-dimethylpyrrolidin-1-yl)methanone
PubChem CID79181103
Molecular FormulaC16H19FN2O
Molecular Weight274.34 g/mol
Exact Mass274.15
IUPAC Name[2-(3-aminoprop-1-ynyl)-5-fluorophenyl]-(3,4-dimethylpyrrolidin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc(F)ccc2C#CCN)CC1C
InChIInChI=1S/C16H19FN2O/c1-11-9-19(10-12(11)2)16(20)15-8-14(17)6-5-13(15)4-3-7-18/h5-6,8,11-12H,7,9-10,18H2,1-2H3
InChIKeyDFDKEKXBGMOWNY-UHFFFAOYSA-N
XLogP1.86
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.86
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

(3,4-dimethylpyrrolidin-1-yl)-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 79181457
[2-(3-aminoprop-1-ynyl)-5-fluorophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60821507
[2-(3-aminoprop-1-ynyl)-5-fluorophenyl]-(2,5-dimethylmorpholin-4-yl)methanone
CID 60822361
(3,5-dimethylpiperidin-1-yl)-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816432
[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104959905
[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(4-methylpiperidin-1-yl)methanone
CID 60820899
2-(3-aminoprop-1-ynyl)-N-cyclopentyl-5-fluoro-N-methylbenzamide
CID 60822254
[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 81111985
[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(azocan-1-yl)methanone
CID 60822124
azepan-1-yl-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816592
2-(3-aminoprop-1-ynyl)-5-fluoro-N,N-bis(2-hydroxyethyl)benzamide
CID 61234146
[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 115966487

Frequently Asked Questions

What is the IUPAC name of [2-(3-aminoprop-1-ynyl)-5-fluorophenyl]-(3,4-dimethylpyrrolidin-1-yl)methanone?
The IUPAC name of [2-(3-aminoprop-1-ynyl)-5-fluorophenyl]-(3,4-dimethylpyrrolidin-1-yl)methanone (CID 79181103) is [2-(3-aminoprop-1-ynyl)-5-fluorophenyl]-(3,4-dimethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [2-(3-aminoprop-1-ynyl)-5-fluorophenyl]-(3,4-dimethylpyrrolidin-1-yl)methanone?
The canonical SMILES for [2-(3-aminoprop-1-ynyl)-5-fluorophenyl]-(3,4-dimethylpyrrolidin-1-yl)methanone is CC1CN(C(=O)c2cc(F)ccc2C#CCN)CC1C.
What is the InChIKey of [2-(3-aminoprop-1-ynyl)-5-fluorophenyl]-(3,4-dimethylpyrrolidin-1-yl)methanone?
The InChIKey is DFDKEKXBGMOWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O/c1-11-9-19(10-12(11)2)16(20)15-8-14(17)6-5-13(15)4-3-7-18/h5-6,8,11-12H,7,9-10,18H2,1-2H3.
What are the key properties of [2-(3-aminoprop-1-ynyl)-5-fluorophenyl]-(3,4-dimethylpyrrolidin-1-yl)methanone?
[2-(3-aminoprop-1-ynyl)-5-fluorophenyl]-(3,4-dimethylpyrrolidin-1-yl)methanone has a molecular weight of 274.34 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-aminoprop-1-ynyl)-5-fluorophenyl]-(3,4-dimethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 79181103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).