2-fluoro-1-(4-pyrazin-2-yl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one

C12H12FN3O — CID 166417579

IUPAC2-fluoro-1-(4-pyrazin-2-yl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one
SMILESC=C(F)C(=O)N1CC=C(c2cnccn2)CC1
InChIInChI=1S/C12H12FN3O/c1-9(13)12(17)16-6-2-10(3-7-16)11-8-14-4-5-15-11/h2,4-5,8H,1,3,6-7H2
InChIKeyTWKDRRXRFRVEAJ-UHFFFAOYSA-N
MW233.25 g/mol
LogP1.58
Rot. Bonds2

About 2-fluoro-1-(4-pyrazin-2-yl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one

2-fluoro-1-(4-pyrazin-2-yl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one (PubChem CID 166417579) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 2-fluoro-1-(4-pyrazin-2-yl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-(4-pyrazin-2-yl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one
PubChem CID166417579
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name2-fluoro-1-(4-pyrazin-2-yl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one
SMILESC=C(F)C(=O)N1CC=C(c2cnccn2)CC1
InChIInChI=1S/C12H12FN3O/c1-9(13)12(17)16-6-2-10(3-7-16)11-8-14-4-5-15-11/h2,4-5,8H,1,3,6-7H2
InChIKeyTWKDRRXRFRVEAJ-UHFFFAOYSA-N
XLogP1.58
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-propylphenyl)-4-pyrazin-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 11301714
N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-pyrazin-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 11348741
1-[4-[C-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-2-fluoroprop-2-en-1-one
CID 169205317
tert-butyl 4-[1-[2-oxo-2-[(5-pyrazin-2-yl-2-pyridinyl)amino]ethyl]pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 121273746
4-(4-ethoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175762548
2-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-(4-methyl-3-pyridinyl)-2-oxoacetamide
CID 91648575
(2-fluoro-4-pyridinyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 61292889
N-[6-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 68749119
tert-butyl 4-[3,5-dimethyl-1-[2-oxo-2-[(5-pyrazin-2-yl-2-pyridinyl)amino]ethyl]pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 121273663
N-[2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]ethyl]pyrazine-2-carboxamide
CID 119131288
[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-pyridin-3-ylmethanone
CID 113086895
[4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyridin-3-ylmethanone;molecular hydrogen
CID 159470106

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(4-pyrazin-2-yl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-(4-pyrazin-2-yl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one (CID 166417579) is 2-fluoro-1-(4-pyrazin-2-yl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-(4-pyrazin-2-yl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-(4-pyrazin-2-yl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one is C=C(F)C(=O)N1CC=C(c2cnccn2)CC1.
What is the InChIKey of 2-fluoro-1-(4-pyrazin-2-yl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one?
The InChIKey is TWKDRRXRFRVEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c1-9(13)12(17)16-6-2-10(3-7-16)11-8-14-4-5-15-11/h2,4-5,8H,1,3,6-7H2.
What are the key properties of 2-fluoro-1-(4-pyrazin-2-yl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one?
2-fluoro-1-(4-pyrazin-2-yl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one has a molecular weight of 233.25 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(4-pyrazin-2-yl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 166417579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).