1-[4-[3-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one

C19H19F2N5O2 — CID 169204855

IUPAC1-[4-[3-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nccnc2C(=O)c2ccc(C(C)(F)F)nc2)CC1
InChIInChI=1S/C19H19F2N5O2/c1-3-15(27)25-8-10-26(11-9-25)18-16(22-6-7-23-18)17(28)13-4-5-14(24-12-13)19(2,20)21/h3-7,12H,1,8-11H2,2H3
InChIKeyRXGQHLZJKKREBJ-UHFFFAOYSA-N
MW387.39 g/mol
LogP2.05
Rot. Bonds5

About 1-[4-[3-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[3-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 169204855) has the molecular formula C19H19F2N5O2 and a molecular weight of 387.39 g/mol. Its IUPAC name is 1-[4-[3-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID169204855
Molecular FormulaC19H19F2N5O2
Molecular Weight387.39 g/mol
Exact Mass387.15
IUPAC Name1-[4-[3-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nccnc2C(=O)c2ccc(C(C)(F)F)nc2)CC1
InChIInChI=1S/C19H19F2N5O2/c1-3-15(27)25-8-10-26(11-9-25)18-16(22-6-7-23-18)17(28)13-4-5-14(24-12-13)19(2,20)21/h3-7,12H,1,8-11H2,2H3
InChIKeyRXGQHLZJKKREBJ-UHFFFAOYSA-N
XLogP2.05
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-[4-(1,1-difluoroprop-2-enyl)piperidine-1-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 169204987
1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethanone
CID 126484044
1-[4-[(3Z,5Z)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one
CID 169205161
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 169205005
1-[4-[3-[3-(4-fluorophenyl)azetidin-1-yl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 169204975
1-[4-[3-[4-(fluoromethoxy)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 170161620
1-[4-(4-acetylphenyl)piperazin-1-yl]prop-2-en-1-one;2-methylpropane
CID 161095625
(E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]but-2-en-1-one
CID 59526487
1-[4-[3-[(4,4-difluorocyclohexyl)amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 169204919
1-[7-[[2-(1,1-difluoroethyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130078
1-[4-(4-cyclobutyl-2-hydroxyanilino)-1-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]-5-ethyl-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one
CID 176942897
1-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one
CID 172634956

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one (CID 169204855) is 1-[4-[3-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nccnc2C(=O)c2ccc(C(C)(F)F)nc2)CC1.
What is the InChIKey of 1-[4-[3-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is RXGQHLZJKKREBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O2/c1-3-15(27)25-8-10-26(11-9-25)18-16(22-6-7-23-18)17(28)13-4-5-14(24-12-13)19(2,20)21/h3-7,12H,1,8-11H2,2H3.
What are the key properties of 1-[4-[3-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[3-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 387.39 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169204855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).