1-[4-[3-[4-(fluoromethoxy)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one

C18H20FN5O2 — CID 170161620

IUPAC1-[4-[3-[4-(fluoromethoxy)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nccnc2Nc2ccc(OCF)cc2)CC1
InChIInChI=1S/C18H20FN5O2/c1-2-16(25)23-9-11-24(12-10-23)18-17(20-7-8-21-18)22-14-3-5-15(6-4-14)26-13-19/h2-8H,1,9-13H2,(H,20,22)
InChIKeySTDJJGZBJFWBGT-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.36
Rot. Bonds6

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

1-[4-[3-[4-(fluoromethoxy)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 170161620) has the molecular formula C18H20FN5O2 and a molecular weight of 357.39 g/mol. Its IUPAC name is 1-[4-[3-[4-(fluoromethoxy)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-[4-(fluoromethoxy)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID170161620
Molecular FormulaC18H20FN5O2
Molecular Weight357.39 g/mol
Exact Mass357.16
IUPAC Name1-[4-[3-[4-(fluoromethoxy)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nccnc2Nc2ccc(OCF)cc2)CC1
InChIInChI=1S/C18H20FN5O2/c1-2-16(25)23-9-11-24(12-10-23)18-17(20-7-8-21-18)22-14-3-5-15(6-4-14)26-13-19/h2-8H,1,9-13H2,(H,20,22)
InChIKeySTDJJGZBJFWBGT-UHFFFAOYSA-N
XLogP2.36
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[3-[4-(fluoromethoxy)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[3-[(4,4-difluorocyclohexyl)amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 169204919
1-[(2R)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 172634926
ethyl 4-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 19149279
1-[4-[3-[3-(4-fluorophenyl)azetidin-1-yl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 169204975
1-[4-[4-[2-(4-ethoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 25361326
[2-(4-ethoxyanilino)-3-pyridinyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 112799406
1-[4-(4-ethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 172888753
1-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one
CID 172634956
7-fluoro-4-[4-(2-hydroxyethoxy)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 146367299
1-[4-[3-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 169204855
1-[4-[3-[[6-(1,1-difluoroethyl)-5-fluoro-3-pyridinyl]amino]pyrazin-2-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 169205179
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(fluoromethoxy)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-[4-(fluoromethoxy)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one (CID 170161620) is 1-[4-[3-[4-(fluoromethoxy)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-[4-(fluoromethoxy)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-[4-(fluoromethoxy)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nccnc2Nc2ccc(OCF)cc2)CC1.
What is the InChIKey of 1-[4-[3-[4-(fluoromethoxy)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is STDJJGZBJFWBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2/c1-2-16(25)23-9-11-24(12-10-23)18-17(20-7-8-21-18)22-14-3-5-15(6-4-14)26-13-19/h2-8H,1,9-13H2,(H,20,22).
What are the key properties of 1-[4-[3-[4-(fluoromethoxy)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[3-[4-(fluoromethoxy)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 357.39 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(fluoromethoxy)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170161620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).