4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde

C27H29F6N5O3 — CID 169118134

IUPAC4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde
SMILESCCCCCN(C)/C=C\c1cc(-c2ccc(C(F)(F)CO)cn2)c(F)cc1C=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C22H25F3N2O2.C5H4F3N3O/c1-3-4-5-9-27(2)10-8-16-11-19(20(23)12-17(16)14-28)21-7-6-18(13-26-21)22(24,25)15-29;6-5(7,8)3-2(9)1-10-11-4(3)12/h6-8,10-14,29H,3-5,9,15H2,1-2H3;1H,(H3,9,11,12)/b10-8-;
InChIKeyAJZIEHGEIYSWBS-DQMXGCRQSA-N
MW585.55 g/mol
LogP5.25
Rot. Bonds10

About 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde (PubChem CID 169118134) has the molecular formula C27H29F6N5O3 and a molecular weight of 585.55 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde.

Molecular Properties

Compound Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde
PubChem CID169118134
Molecular FormulaC27H29F6N5O3
Molecular Weight585.55 g/mol
Exact Mass585.22
IUPAC Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde
SMILESCCCCCN(C)/C=C\c1cc(-c2ccc(C(F)(F)CO)cn2)c(F)cc1C=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C22H25F3N2O2.C5H4F3N3O/c1-3-4-5-9-27(2)10-8-16-11-19(20(23)12-17(16)14-28)21-7-6-18(13-26-21)22(24,25)15-29;6-5(7,8)3-2(9)1-10-11-4(3)12/h6-8,10-14,29H,3-5,9,15H2,1-2H3;1H,(H3,9,11,12)/b10-8-;
InChIKeyAJZIEHGEIYSWBS-DQMXGCRQSA-N
XLogP5.25
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.55
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-6-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]-2H-phthalazin-1-one
CID 58447342
N-[2-(2-hydroxyethyl)phenyl]-4-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 59672678
(1Z)-2-fluoro-N-[1-(4-fluorophenyl)ethenyl]-6-[[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]carbamoyl]benzenecarbohydrazonoyl fluoride
CID 135138481
2-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)-2-pyridinyl]benzamide
CID 140568609
4-[(Z)-1-[(2E)-2-butylidene-5-pyridin-4-yl-1-pyridinyl]prop-1-enyl]-2-methylbenzaldehyde;methanol;3,3,3-trifluoro-N-methylpropan-1-amine
CID 144454087
2-[(Z)-3-amino-3-(4-fluorophenyl)prop-2-enimidoyl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]-3-methylbenzamide
CID 145217799
2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]-5-methylbenzamide
CID 147749738
4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-2H-phthalazin-1-one
CID 156151357
2-[5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-N-[(3S)-4-hydroxy-3-methoxy-1-pyridin-2-ylbutan-2-ylidene]-6-methylbenzamide
CID 164060442
4-[4-[Hydroxy-[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2-methylbenzamide
CID 166100381
7-(5-fluoro-2-pyridinyl)-4-(oxan-4-yl)-2H-phthalazin-1-one
CID 167085423
4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde
CID 169118135

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde?
The IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde (CID 169118134) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde.
What is the SMILES notation for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde?
The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde is CCCCCN(C)/C=C\c1cc(-c2ccc(C(F)(F)CO)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;4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde?
The InChIKey is AJZIEHGEIYSWBS-DQMXGCRQSA-N. The full InChI is InChI=1S/C22H25F3N2O2.C5H4F3N3O/c1-3-4-5-9-27(2)10-8-16-11-19(20(23)12-17(16)14-28)21-7-6-18(13-26-21)22(24,25)15-29;6-5(7,8)3-2(9)1-10-11-4(3)12/h6-8,10-14,29H,3-5,9,15H2,1-2H3;1H,(H3,9,11,12)/b10-8-;.
What are the key properties of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde?
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde has a molecular weight of 585.55 g/mol, XLogP of 5.25, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde is sourced from PubChem (CID 169118134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).