3-[(3E,5E)-7-(butylamino)-6-methylhepta-1,3,5-trien-3-yl]-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;methoxymethane

C35H40F3N7O3 — CID 143484234

IUPAC3-[(3E,5E)-7-(butylamino)-6-methylhepta-1,3,5-trien-3-yl]-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;methoxymethane
SMILESC=C/C(=C\C=C(/C)CNCCCC)c1cccc(C(=O)Nc2ccc(-n3nc(-c4ccc(OC)nc4)cc3C(F)(F)F)nn2)c1.COC
InChIInChI=1S/C33H34F3N7O2.C2H6O/c1-5-7-17-37-20-22(3)11-12-23(6-2)24-9-8-10-25(18-24)32(44)39-29-14-15-30(41-40-29)43-28(33(34,35)36)19-27(42-43)26-13-16-31(45-4)38-21-26;1-3-2/h6,8-16,18-19,21,37H,2,5,7,17,20H2,1,3-4H3,(H,39,40,44);1-2H3/b22-11+,23-12+;
InChIKeyQAARKIWBURJJOX-MVRUJIMNSA-N
MW663.75 g/mol
LogP7.17
Rot. Bonds13

About 3-[(3E,5E)-7-(butylamino)-6-methylhepta-1,3,5-trien-3-yl]-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;methoxymethane

3-[(3E,5E)-7-(butylamino)-6-methylhepta-1,3,5-trien-3-yl]-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;methoxymethane (PubChem CID 143484234) has the molecular formula C35H40F3N7O3 and a molecular weight of 663.75 g/mol. Its IUPAC name is 3-[(3E,5E)-7-(butylamino)-6-methylhepta-1,3,5-trien-3-yl]-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;methoxymethane.

Molecular Properties

Compound Name3-[(3E,5E)-7-(butylamino)-6-methylhepta-1,3,5-trien-3-yl]-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;methoxymethane
PubChem CID143484234
Molecular FormulaC35H40F3N7O3
Molecular Weight663.75 g/mol
Exact Mass663.31
IUPAC Name3-[(3E,5E)-7-(butylamino)-6-methylhepta-1,3,5-trien-3-yl]-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;methoxymethane
SMILESC=C/C(=C\C=C(/C)CNCCCC)c1cccc(C(=O)Nc2ccc(-n3nc(-c4ccc(OC)nc4)cc3C(F)(F)F)nn2)c1.COC
InChIInChI=1S/C33H34F3N7O2.C2H6O/c1-5-7-17-37-20-22(3)11-12-23(6-2)24-9-8-10-25(18-24)32(44)39-29-14-15-30(41-40-29)43-28(33(34,35)36)19-27(42-43)26-13-16-31(45-4)38-21-26;1-3-2/h6,8-16,18-19,21,37H,2,5,7,17,20H2,1,3-4H3,(H,39,40,44);1-2H3/b22-11+,23-12+;
InChIKeyQAARKIWBURJJOX-MVRUJIMNSA-N
XLogP7.17
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.75
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazine-3-carboxamide
CID 68976019
ethane;4-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzoic acid
CID 143484283
CID 89354167
CID 89354167
3-(6-fluoro-3-pyridinyl)-N-[6-[5-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-2-yl]pyridazin-3-yl]benzamide
CID 163691753
N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-(2,2,2-trifluoroethyl)benzamide
CID 89354274
N-[6-(butylamino)pyridazin-3-yl]-3,4-dimethoxybenzamide
CID 113038339
N-[6-(butylamino)pyridazin-3-yl]-3,4,5-trimethoxybenzamide
CID 113038340
N-[5-(butylamino)-2-pyridinyl]-3-methylbenzamide
CID 113023966
N-[5-(5-methyl-3-pyridin-3-ylpyrazol-1-yl)-2-pyridinyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 129255074
1-(6-methoxypyridazin-3-yl)-N-pentyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 36701571
N-[2-[[1-(tert-butylamino)-3-[(6-methoxy-3-pyridinyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 22268795
3,4-dimethoxy-N-[5-(propylamino)-2-pyridinyl]benzamide
CID 113023443

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5E)-7-(butylamino)-6-methylhepta-1,3,5-trien-3-yl]-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;methoxymethane?
The IUPAC name of 3-[(3E,5E)-7-(butylamino)-6-methylhepta-1,3,5-trien-3-yl]-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;methoxymethane (CID 143484234) is 3-[(3E,5E)-7-(butylamino)-6-methylhepta-1,3,5-trien-3-yl]-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;methoxymethane.
What is the SMILES notation for 3-[(3E,5E)-7-(butylamino)-6-methylhepta-1,3,5-trien-3-yl]-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;methoxymethane?
The canonical SMILES for 3-[(3E,5E)-7-(butylamino)-6-methylhepta-1,3,5-trien-3-yl]-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;methoxymethane is C=C/C(=C\C=C(/C)CNCCCC)c1cccc(C(=O)Nc2ccc(-n3nc(-c4ccc(OC)nc4)cc3C(F)(F)F)nn2)c1.COC.
What is the InChIKey of 3-[(3E,5E)-7-(butylamino)-6-methylhepta-1,3,5-trien-3-yl]-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;methoxymethane?
The InChIKey is QAARKIWBURJJOX-MVRUJIMNSA-N. The full InChI is InChI=1S/C33H34F3N7O2.C2H6O/c1-5-7-17-37-20-22(3)11-12-23(6-2)24-9-8-10-25(18-24)32(44)39-29-14-15-30(41-40-29)43-28(33(34,35)36)19-27(42-43)26-13-16-31(45-4)38-21-26;1-3-2/h6,8-16,18-19,21,37H,2,5,7,17,20H2,1,3-4H3,(H,39,40,44);1-2H3/b22-11+,23-12+;.
What are the key properties of 3-[(3E,5E)-7-(butylamino)-6-methylhepta-1,3,5-trien-3-yl]-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;methoxymethane?
3-[(3E,5E)-7-(butylamino)-6-methylhepta-1,3,5-trien-3-yl]-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;methoxymethane has a molecular weight of 663.75 g/mol, XLogP of 7.17, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5E)-7-(butylamino)-6-methylhepta-1,3,5-trien-3-yl]-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;methoxymethane is sourced from PubChem (CID 143484234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).