ethane;ethane-1,2-diamine;1-(2-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazine

C34H30F8N6O2 — CID 159081185

IUPACethane;ethane-1,2-diamine;1-(2-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazine
SMILESCC.Fc1cc(-c2nccnc2-c2cccc(C(F)(F)F)c2)ccn1.NCCN.O=C(C(=O)c1ccnc(F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H9F4N3.C14H7F4NO2.C2H8N2.C2H6/c17-13-9-11(4-5-21-13)15-14(22-6-7-23-15)10-2-1-3-12(8-10)16(18,19)20;15-11-7-9(4-5-19-11)13(21)12(20)8-2-1-3-10(6-8)14(16,17)18;3-1-2-4;1-2/h1-9H;1-7H;1-4H2;1-2H3
InChIKeyKAWJGIXLCACSQI-UHFFFAOYSA-N
MW706.64 g/mol
LogP7.60
Rot. Bonds6

About ethane;ethane-1,2-diamine;1-(2-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazine

ethane;ethane-1,2-diamine;1-(2-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazine (PubChem CID 159081185) has the molecular formula C34H30F8N6O2 and a molecular weight of 706.64 g/mol. Its IUPAC name is ethane;ethane-1,2-diamine;1-(2-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazine.

Molecular Properties

Compound Nameethane;ethane-1,2-diamine;1-(2-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazine
PubChem CID159081185
Molecular FormulaC34H30F8N6O2
Molecular Weight706.64 g/mol
Exact Mass706.23
IUPAC Nameethane;ethane-1,2-diamine;1-(2-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazine
SMILESCC.Fc1cc(-c2nccnc2-c2cccc(C(F)(F)F)c2)ccn1.NCCN.O=C(C(=O)c1ccnc(F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H9F4N3.C14H7F4NO2.C2H8N2.C2H6/c17-13-9-11(4-5-21-13)15-14(22-6-7-23-15)10-2-1-3-12(8-10)16(18,19)20;15-11-7-9(4-5-19-11)13(21)12(20)8-2-1-3-10(6-8)14(16,17)18;3-1-2-4;1-2/h1-9H;1-7H;1-4H2;1-2H3
InChIKeyKAWJGIXLCACSQI-UHFFFAOYSA-N
XLogP7.60
TPSA137.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.64
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethane;ethane-1,2-diamine;1-(2-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazine with MolForge

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Related Compounds

Lgh-447
CID 44814409
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxamide
CID 46179491
Cathepsin Inhibitor, Column 2 Row 2
CID 71463526
3-(3-fluoropyridin-2-yl)-N-[(1R)-1-(5-fluoropyridin-2-yl)ethyl]-5-(5-methylpyridin-2-yl)benzamide
CID 25256749
[4-[6-(5-Fluoro-3-pyridinyl)pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone
CID 129053899
n-(4-((1r,3s,5s)-3-Amino-5-methylcyclohexyl)pyridin-3-yl)-5-fluoro-6-(2,3,6-trifluorophenyl)picolinamide
CID 46178694
N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]pyridin-3-yl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide
CID 46178859
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide
CID 46179196
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide
CID 46179490
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide
CID 46179492
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,3-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46179493
US10251893, Cpd 84
CID 46926971

Frequently Asked Questions

What is the IUPAC name of ethane;ethane-1,2-diamine;1-(2-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazine?
The IUPAC name of ethane;ethane-1,2-diamine;1-(2-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazine (CID 159081185) is ethane;ethane-1,2-diamine;1-(2-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazine.
What is the SMILES notation for ethane;ethane-1,2-diamine;1-(2-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazine?
The canonical SMILES for ethane;ethane-1,2-diamine;1-(2-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazine is CC.Fc1cc(-c2nccnc2-c2cccc(C(F)(F)F)c2)ccn1.NCCN.O=C(C(=O)c1ccnc(F)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethane;ethane-1,2-diamine;1-(2-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazine?
The InChIKey is KAWJGIXLCACSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F4N3.C14H7F4NO2.C2H8N2.C2H6/c17-13-9-11(4-5-21-13)15-14(22-6-7-23-15)10-2-1-3-12(8-10)16(18,19)20;15-11-7-9(4-5-19-11)13(21)12(20)8-2-1-3-10(6-8)14(16,17)18;3-1-2-4;1-2/h1-9H;1-7H;1-4H2;1-2H3.
What are the key properties of ethane;ethane-1,2-diamine;1-(2-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazine?
ethane;ethane-1,2-diamine;1-(2-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazine has a molecular weight of 706.64 g/mol, XLogP of 7.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethane-1,2-diamine;1-(2-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazine is sourced from PubChem (CID 159081185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).