4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde

C28H30F7N5O2 — CID 169118149

IUPAC4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde
SMILESC1CCCCC1.CN(C)/C=C\c1cc(-c2ccc(C(F)(F)F)cn2)c(F)cc1C=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C17H14F4N2O.C6H12.C5H4F3N3O/c1-23(2)6-5-11-7-14(15(18)8-12(11)10-24)16-4-3-13(9-22-16)17(19,20)21;1-2-4-6-5-3-1;6-5(7,8)3-2(9)1-10-11-4(3)12/h3-10H,1-2H3;1-6H2;1H,(H3,9,11,12)/b6-5-;;
InChIKeyRVTAXVKSUCAPBM-XNOMRPDFSA-N
MW601.57 g/mol
LogP6.96
Rot. Bonds4

About 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde (PubChem CID 169118149) has the molecular formula C28H30F7N5O2 and a molecular weight of 601.57 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde.

Molecular Properties

Compound Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde
PubChem CID169118149
Molecular FormulaC28H30F7N5O2
Molecular Weight601.57 g/mol
Exact Mass601.23
IUPAC Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde
SMILESC1CCCCC1.CN(C)/C=C\c1cc(-c2ccc(C(F)(F)F)cn2)c(F)cc1C=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C17H14F4N2O.C6H12.C5H4F3N3O/c1-23(2)6-5-11-7-14(15(18)8-12(11)10-24)16-4-3-13(9-22-16)17(19,20)21;1-2-4-6-5-3-1;6-5(7,8)3-2(9)1-10-11-4(3)12/h3-10H,1-2H3;1-6H2;1H,(H3,9,11,12)/b6-5-;;
InChIKeyRVTAXVKSUCAPBM-XNOMRPDFSA-N
XLogP6.96
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.57
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde?
The IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde (CID 169118149) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde.
What is the SMILES notation for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde?
The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde is C1CCCCC1.CN(C)/C=C\c1cc(-c2ccc(C(F)(F)F)cn2)c(F)cc1C=O.Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde?
The InChIKey is RVTAXVKSUCAPBM-XNOMRPDFSA-N. The full InChI is InChI=1S/C17H14F4N2O.C6H12.C5H4F3N3O/c1-23(2)6-5-11-7-14(15(18)8-12(11)10-24)16-4-3-13(9-22-16)17(19,20)21;1-2-4-6-5-3-1;6-5(7,8)3-2(9)1-10-11-4(3)12/h3-10H,1-2H3;1-6H2;1H,(H3,9,11,12)/b6-5-;;.
What are the key properties of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde?
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde has a molecular weight of 601.57 g/mol, XLogP of 6.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde is sourced from PubChem (CID 169118149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).