1-[4-[3-[[6-(1,1-difluoroethyl)-5-fluoro-3-pyridinyl]amino]pyrazin-2-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

C18H18F4N6O — CID 169205179

IUPAC1-[4-[3-[[6-(1,1-difluoroethyl)-5-fluoro-3-pyridinyl]amino]pyrazin-2-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nccnc2Nc2cnc(C(C)(F)F)c(F)c2)CC1
InChIInChI=1S/C18H18F4N6O/c1-11(19)17(29)28-7-5-27(6-8-28)16-15(23-3-4-24-16)26-12-9-13(20)14(25-10-12)18(2,21)22/h3-4,9-10H,1,5-8H2,2H3,(H,23,26)
InChIKeyDNDODHUBDWJHIL-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.00
Rot. Bonds5

About 1-[4-[3-[[6-(1,1-difluoroethyl)-5-fluoro-3-pyridinyl]amino]pyrazin-2-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[4-[3-[[6-(1,1-difluoroethyl)-5-fluoro-3-pyridinyl]amino]pyrazin-2-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 169205179) has the molecular formula C18H18F4N6O and a molecular weight of 410.38 g/mol. Its IUPAC name is 1-[4-[3-[[6-(1,1-difluoroethyl)-5-fluoro-3-pyridinyl]amino]pyrazin-2-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-[[6-(1,1-difluoroethyl)-5-fluoro-3-pyridinyl]amino]pyrazin-2-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
PubChem CID169205179
Molecular FormulaC18H18F4N6O
Molecular Weight410.38 g/mol
Exact Mass410.15
IUPAC Name1-[4-[3-[[6-(1,1-difluoroethyl)-5-fluoro-3-pyridinyl]amino]pyrazin-2-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nccnc2Nc2cnc(C(C)(F)F)c(F)c2)CC1
InChIInChI=1S/C18H18F4N6O/c1-11(19)17(29)28-7-5-27(6-8-28)16-15(23-3-4-24-16)26-12-9-13(20)14(25-10-12)18(2,21)22/h3-4,9-10H,1,5-8H2,2H3,(H,23,26)
InChIKeyDNDODHUBDWJHIL-UHFFFAOYSA-N
XLogP3.00
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1-[4-[3-[[4-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 172634951
1-[4-[3-[4-(fluoromethoxy)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 170161620
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
tert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate
CID 166117069
[5-(3,4-difluoroanilino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109238713
2-[4-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55460419
N-[2-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 75393207
4-(3-fluoro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 10172493
1-[(2R)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 172634926
tert-butyl (2S)-2-prop-2-ynyl-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate
CID 170162414
tert-butyl 2-(2-hydroxyethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate
CID 170162849

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[6-(1,1-difluoroethyl)-5-fluoro-3-pyridinyl]amino]pyrazin-2-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 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) is 1-[4-[3-[[6-(1,1-difluoroethyl)-5-fluoro-3-pyridinyl]amino]pyrazin-2-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-[[6-(1,1-difluoroethyl)-5-fluoro-3-pyridinyl]amino]pyrazin-2-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[4-[3-[[6-(1,1-difluoroethyl)-5-fluoro-3-pyridinyl]amino]pyrazin-2-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nccnc2Nc2cnc(C(C)(F)F)c(F)c2)CC1.
What is the InChIKey of 1-[4-[3-[[6-(1,1-difluoroethyl)-5-fluoro-3-pyridinyl]amino]pyrazin-2-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is DNDODHUBDWJHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N6O/c1-11(19)17(29)28-7-5-27(6-8-28)16-15(23-3-4-24-16)26-12-9-13(20)14(25-10-12)18(2,21)22/h3-4,9-10H,1,5-8H2,2H3,(H,23,26).
What are the key properties of 1-[4-[3-[[6-(1,1-difluoroethyl)-5-fluoro-3-pyridinyl]amino]pyrazin-2-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
1-[4-[3-[[6-(1,1-difluoroethyl)-5-fluoro-3-pyridinyl]amino]pyrazin-2-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 410.38 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[6-(1,1-difluoroethyl)-5-fluoro-3-pyridinyl]amino]pyrazin-2-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 169205179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).