1-[4-[3-[4-(1,1-difluoroprop-2-enyl)piperidine-1-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one

C20H25F2N5O2 — CID 169204987

IUPAC1-[4-[3-[4-(1,1-difluoroprop-2-enyl)piperidine-1-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nccnc2C(=O)N2CCC(C(F)(F)C=C)CC2)CC1
InChIInChI=1S/C20H25F2N5O2/c1-3-16(28)25-11-13-26(14-12-25)18-17(23-7-8-24-18)19(29)27-9-5-15(6-10-27)20(21,22)4-2/h3-4,7-8,15H,1-2,5-6,9-14H2
InChIKeyAPARSHDMADUKCB-UHFFFAOYSA-N
MW405.45 g/mol
LogP1.98
Rot. Bonds5

About 1-[4-[3-[4-(1,1-difluoroprop-2-enyl)piperidine-1-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[3-[4-(1,1-difluoroprop-2-enyl)piperidine-1-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 169204987) has the molecular formula C20H25F2N5O2 and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-[4-[3-[4-(1,1-difluoroprop-2-enyl)piperidine-1-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-[4-(1,1-difluoroprop-2-enyl)piperidine-1-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID169204987
Molecular FormulaC20H25F2N5O2
Molecular Weight405.45 g/mol
Exact Mass405.20
IUPAC Name1-[4-[3-[4-(1,1-difluoroprop-2-enyl)piperidine-1-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nccnc2C(=O)N2CCC(C(F)(F)C=C)CC2)CC1
InChIInChI=1S/C20H25F2N5O2/c1-3-16(28)25-11-13-26(14-12-25)18-17(23-7-8-24-18)19(29)27-9-5-15(6-10-27)20(21,22)4-2/h3-4,7-8,15H,1-2,5-6,9-14H2
InChIKeyAPARSHDMADUKCB-UHFFFAOYSA-N
XLogP1.98
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[(4,4-difluorocyclohexyl)amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 169204919
1-[4-[3-[3-(4-fluorophenyl)azetidin-1-yl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 169204975
(3-amino-2-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 104742473
1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one
CID 62091794
1-[4-[3-[4-(fluoromethoxy)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 170161620
(3-amino-2-pyridinyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 104742169
1-[4-[4-(4-methylpiperidine-1-carbonyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 172887332
2-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]pyrazine
CID 169204862
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 169205005
1-[4-[(1S)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 172623414
1-[4-[(7R)-7-[3-amino-2,5-difluoro-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146380172

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(1,1-difluoroprop-2-enyl)piperidine-1-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 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) is 1-[4-[3-[4-(1,1-difluoroprop-2-enyl)piperidine-1-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-[4-(1,1-difluoroprop-2-enyl)piperidine-1-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-[4-(1,1-difluoroprop-2-enyl)piperidine-1-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nccnc2C(=O)N2CCC(C(F)(F)C=C)CC2)CC1.
What is the InChIKey of 1-[4-[3-[4-(1,1-difluoroprop-2-enyl)piperidine-1-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is APARSHDMADUKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5O2/c1-3-16(28)25-11-13-26(14-12-25)18-17(23-7-8-24-18)19(29)27-9-5-15(6-10-27)20(21,22)4-2/h3-4,7-8,15H,1-2,5-6,9-14H2.
What are the key properties of 1-[4-[3-[4-(1,1-difluoroprop-2-enyl)piperidine-1-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[3-[4-(1,1-difluoroprop-2-enyl)piperidine-1-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 405.45 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(1,1-difluoroprop-2-enyl)piperidine-1-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169204987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).