N-[(3,4-dihydroxyoxan-2-yl)methyl]-6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]pyridine-3-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine

C27H34F3N5O4 — CID 176953241

IUPACN-[(3,4-dihydroxyoxan-2-yl)methyl]-6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]pyridine-3-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine
SMILESC=C/C=C\C(=C/C=C)c1ccc(C(=O)NCC2OCCC(O)C2O)cn1.CC.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C20H24N2O4.C5H4F3N3.C2H6/c1-3-5-7-14(6-4-2)16-9-8-15(12-21-16)20(25)22-13-18-19(24)17(23)10-11-26-18;6-5(7,8)3-1-10-2-4(9)11-3;1-2/h3-9,12,17-19,23-24H,1-2,10-11,13H2,(H,22,25);1-2H,(H2,9,11);1-2H3/b7-5-,14-6+;;
InChIKeyHGWPPDQHISHEKW-AGLQWAJMSA-N
MW549.59 g/mol
LogP3.74
Rot. Bonds7

About N-[(3,4-dihydroxyoxan-2-yl)methyl]-6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]pyridine-3-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine

N-[(3,4-dihydroxyoxan-2-yl)methyl]-6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]pyridine-3-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 176953241) has the molecular formula C27H34F3N5O4 and a molecular weight of 549.59 g/mol. Its IUPAC name is N-[(3,4-dihydroxyoxan-2-yl)methyl]-6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]pyridine-3-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[(3,4-dihydroxyoxan-2-yl)methyl]-6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]pyridine-3-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID176953241
Molecular FormulaC27H34F3N5O4
Molecular Weight549.59 g/mol
Exact Mass549.26
IUPAC NameN-[(3,4-dihydroxyoxan-2-yl)methyl]-6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]pyridine-3-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine
SMILESC=C/C=C\C(=C/C=C)c1ccc(C(=O)NCC2OCCC(O)C2O)cn1.CC.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C20H24N2O4.C5H4F3N3.C2H6/c1-3-5-7-14(6-4-2)16-9-8-15(12-21-16)20(25)22-13-18-19(24)17(23)10-11-26-18;6-5(7,8)3-1-10-2-4(9)11-3;1-2/h3-9,12,17-19,23-24H,1-2,10-11,13H2,(H,22,25);1-2H,(H2,9,11);1-2H3/b7-5-,14-6+;;
InChIKeyHGWPPDQHISHEKW-AGLQWAJMSA-N
XLogP3.74
TPSA143.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(3,4-dihydroxyoxan-2-yl)methyl]-6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]pyridine-3-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine with MolForge

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Related Compounds

4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine
CID 171557366
2-[(3,4-dihydroxyoxan-2-yl)methylamino]acetic acid;6-(trifluoromethyl)pyrazin-2-amine
CID 171556862
3-cyano-N-[(3,4-dihydroxyoxan-2-yl)methyl]-1H-pyrazole-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171556881
N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]quinazoline-6-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171558033
2-(phenoxymethyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 171557854
N-[(3,4-dihydroxyoxan-2-yl)methyl]pyridine-3-carboxamide
CID 171557176
N-[(3,4-dihydroxyoxan-2-yl)methyl]-6-phenylpyridine-3-carboxamide
CID 171556730
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridine-4-carboxamide
CID 171557636
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-[4-(ethylsulfanylmethyl)phenyl]benzamide
CID 171556936
N-[(3,4-dihydroxyoxan-2-yl)methyl]pyrimidine-2-carboxamide
CID 171557478
2-[(2-methylidenepyrrolidin-1-yl)methyl]oxan-3-ol;6-(trifluoromethyl)pyrazin-2-amine
CID 177015828
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide
CID 167221957

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dihydroxyoxan-2-yl)methyl]-6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]pyridine-3-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of N-[(3,4-dihydroxyoxan-2-yl)methyl]-6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]pyridine-3-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine (CID 176953241) is N-[(3,4-dihydroxyoxan-2-yl)methyl]-6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]pyridine-3-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for N-[(3,4-dihydroxyoxan-2-yl)methyl]-6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]pyridine-3-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for N-[(3,4-dihydroxyoxan-2-yl)methyl]-6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]pyridine-3-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine is C=C/C=C\C(=C/C=C)c1ccc(C(=O)NCC2OCCC(O)C2O)cn1.CC.Nc1cncc(C(F)(F)F)n1.
What is the InChIKey of N-[(3,4-dihydroxyoxan-2-yl)methyl]-6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]pyridine-3-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is HGWPPDQHISHEKW-AGLQWAJMSA-N. The full InChI is InChI=1S/C20H24N2O4.C5H4F3N3.C2H6/c1-3-5-7-14(6-4-2)16-9-8-15(12-21-16)20(25)22-13-18-19(24)17(23)10-11-26-18;6-5(7,8)3-1-10-2-4(9)11-3;1-2/h3-9,12,17-19,23-24H,1-2,10-11,13H2,(H,22,25);1-2H,(H2,9,11);1-2H3/b7-5-,14-6+;;.
What are the key properties of N-[(3,4-dihydroxyoxan-2-yl)methyl]-6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]pyridine-3-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine?
N-[(3,4-dihydroxyoxan-2-yl)methyl]-6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]pyridine-3-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 549.59 g/mol, XLogP of 3.74, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dihydroxyoxan-2-yl)methyl]-6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]pyridine-3-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 176953241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).