1-[4-[3-[(4,4-difluorocyclohexyl)amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one

C17H23F2N5O — CID 169204919

IUPAC1-[4-[3-[(4,4-difluorocyclohexyl)amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nccnc2NC2CCC(F)(F)CC2)CC1
InChIInChI=1S/C17H23F2N5O/c1-2-14(25)23-9-11-24(12-10-23)16-15(20-7-8-21-16)22-13-3-5-17(18,19)6-4-13/h2,7-8,13H,1,3-6,9-12H2,(H,20,22)
InChIKeyCBYYTZVUVHWDSW-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.30
Rot. Bonds4

About 1-[4-[3-[(4,4-difluorocyclohexyl)amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[3-[(4,4-difluorocyclohexyl)amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 169204919) has the molecular formula C17H23F2N5O and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-[4-[3-[(4,4-difluorocyclohexyl)amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-[(4,4-difluorocyclohexyl)amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID169204919
Molecular FormulaC17H23F2N5O
Molecular Weight351.40 g/mol
Exact Mass351.19
IUPAC Name1-[4-[3-[(4,4-difluorocyclohexyl)amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nccnc2NC2CCC(F)(F)CC2)CC1
InChIInChI=1S/C17H23F2N5O/c1-2-14(25)23-9-11-24(12-10-23)16-15(20-7-8-21-16)22-13-3-5-17(18,19)6-4-13/h2,7-8,13H,1,3-6,9-12H2,(H,20,22)
InChIKeyCBYYTZVUVHWDSW-UHFFFAOYSA-N
XLogP2.30
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,4-difluorocyclohexyl)amino]pyridine-3-carboxylic acid
CID 90093326
1-[4-[3-[4-(fluoromethoxy)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 170161620
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-(1,1-difluoroprop-2-enyl)piperidine-1-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 169204987
methyl 2-[(4,4-difluorocyclohexyl)amino]pyridine-3-carboxylate
CID 90092997
2-[(4,4-difluorocyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide
CID 71242345
N-[2-[[5-cyano-4-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 146281678
1-(4,4-difluoropiperidin-1-yl)-2-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]ethanone
CID 171992794
4-(3-cyano-2-pyridinyl)-N-(3,3-difluorocyclohexyl)piperazine-1-carboxamide
CID 136516128
1-(3-pyrimidin-2-yloxyazetidin-1-yl)prop-2-en-1-one
CID 166410249
1-[4-[3-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 169204855
1-(4,4-dimethylpiperidin-1-yl)prop-2-en-1-one;ethane;propane
CID 167457745

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(4,4-difluorocyclohexyl)amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-[(4,4-difluorocyclohexyl)amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one (CID 169204919) is 1-[4-[3-[(4,4-difluorocyclohexyl)amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-[(4,4-difluorocyclohexyl)amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-[(4,4-difluorocyclohexyl)amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nccnc2NC2CCC(F)(F)CC2)CC1.
What is the InChIKey of 1-[4-[3-[(4,4-difluorocyclohexyl)amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is CBYYTZVUVHWDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N5O/c1-2-14(25)23-9-11-24(12-10-23)16-15(20-7-8-21-16)22-13-3-5-17(18,19)6-4-13/h2,7-8,13H,1,3-6,9-12H2,(H,20,22).
What are the key properties of 1-[4-[3-[(4,4-difluorocyclohexyl)amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[3-[(4,4-difluorocyclohexyl)amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 351.40 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(4,4-difluorocyclohexyl)amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169204919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).