1-[4-[3-[3-(4-fluorophenyl)azetidin-1-yl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one

C20H22FN5O — CID 169204975

IUPAC1-[4-[3-[3-(4-fluorophenyl)azetidin-1-yl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nccnc2N2CC(c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C20H22FN5O/c1-2-18(27)24-9-11-25(12-10-24)19-20(23-8-7-22-19)26-13-16(14-26)15-3-5-17(21)6-4-15/h2-8,16H,1,9-14H2
InChIKeyCKAZFQOPZHMXLB-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.05
Rot. Bonds4

About 1-[4-[3-[3-(4-fluorophenyl)azetidin-1-yl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[3-[3-(4-fluorophenyl)azetidin-1-yl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 169204975) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is 1-[4-[3-[3-(4-fluorophenyl)azetidin-1-yl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-[3-(4-fluorophenyl)azetidin-1-yl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID169204975
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name1-[4-[3-[3-(4-fluorophenyl)azetidin-1-yl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nccnc2N2CC(c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C20H22FN5O/c1-2-18(27)24-9-11-25(12-10-24)19-20(23-8-7-22-19)26-13-16(14-26)15-3-5-17(21)6-4-15/h2-8,16H,1,9-14H2
InChIKeyCKAZFQOPZHMXLB-UHFFFAOYSA-N
XLogP2.05
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-[(4,4-difluorocyclohexyl)amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 169204919
1-[4-(2,4-difluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 138106003
1-[4-[3-[4-(fluoromethoxy)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 170161620
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-[4-[3-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 169204855
2-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 166239632
(E)-1-[4-(4-fluorophenyl)piperidin-1-yl]but-2-en-1-one
CID 18723464
piperidin-1-yl-[2-(3-pyridin-4-ylazetidin-1-yl)-3-pyridinyl]methanone
CID 56865869
1-[4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166405547
(Z)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 2111510
1-[4-[7-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 176815977
1-[4-[6-chloro-7-(5-fluoro-2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950958

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[3-(4-fluorophenyl)azetidin-1-yl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-[3-(4-fluorophenyl)azetidin-1-yl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one (CID 169204975) is 1-[4-[3-[3-(4-fluorophenyl)azetidin-1-yl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-[3-(4-fluorophenyl)azetidin-1-yl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-[3-(4-fluorophenyl)azetidin-1-yl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nccnc2N2CC(c3ccc(F)cc3)C2)CC1.
What is the InChIKey of 1-[4-[3-[3-(4-fluorophenyl)azetidin-1-yl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is CKAZFQOPZHMXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O/c1-2-18(27)24-9-11-25(12-10-24)19-20(23-8-7-22-19)26-13-16(14-26)15-3-5-17(21)6-4-15/h2-8,16H,1,9-14H2.
What are the key properties of 1-[4-[3-[3-(4-fluorophenyl)azetidin-1-yl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[3-[3-(4-fluorophenyl)azetidin-1-yl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 367.43 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[3-(4-fluorophenyl)azetidin-1-yl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169204975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).