4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-4-yl)phenyl]-6-oxopyridazine-3-carboxamide

C23H18F3N5O3 — CID 175583135

IUPAC4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-4-yl)phenyl]-6-oxopyridazine-3-carboxamide
SMILESCC(c1cc(N)cc(C(F)(F)F)c1)c1cc(=O)n(-c2cccc(-c3cnoc3)c2)nc1C(N)=O
InChIInChI=1S/C23H18F3N5O3/c1-12(14-5-16(23(24,25)26)8-17(27)6-14)19-9-20(32)31(30-21(19)22(28)33)18-4-2-3-13(7-18)15-10-29-34-11-15/h2-12H,27H2,1H3,(H2,28,33)
InChIKeyAHYCYWDRPKCRIX-UHFFFAOYSA-N
MW469.42 g/mol
LogP3.74
Rot. Bonds5

About 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-4-yl)phenyl]-6-oxopyridazine-3-carboxamide

4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-4-yl)phenyl]-6-oxopyridazine-3-carboxamide (PubChem CID 175583135) has the molecular formula C23H18F3N5O3 and a molecular weight of 469.42 g/mol. Its IUPAC name is 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-4-yl)phenyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-4-yl)phenyl]-6-oxopyridazine-3-carboxamide
PubChem CID175583135
Molecular FormulaC23H18F3N5O3
Molecular Weight469.42 g/mol
Exact Mass469.14
IUPAC Name4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-4-yl)phenyl]-6-oxopyridazine-3-carboxamide
SMILESCC(c1cc(N)cc(C(F)(F)F)c1)c1cc(=O)n(-c2cccc(-c3cnoc3)c2)nc1C(N)=O
InChIInChI=1S/C23H18F3N5O3/c1-12(14-5-16(23(24,25)26)8-17(27)6-14)19-9-20(32)31(30-21(19)22(28)33)18-4-2-3-13(7-18)15-10-29-34-11-15/h2-12H,27H2,1H3,(H2,28,33)
InChIKeyAHYCYWDRPKCRIX-UHFFFAOYSA-N
XLogP3.74
TPSA130.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-fluoro-5-[5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide
CID 126666049
N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide
CID 155134902
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-4-yl)phenyl]-6-oxopyridazine-3-carboxamide
CID 167473389
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide
CID 167473591
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-5-yl)phenyl]-6-oxopyridazine-3-carboxamide
CID 169657105
N-[(1R)-1-[3-amino-5-(1,1-difluoroethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-5-yl)phenyl]-6-oxopyridazine-3-carboxamide
CID 169657291
4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-4-yl)phenyl]-6-oxopyridazine-3-carboxamide
CID 175583137
4-[1-[3-Amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide
CID 175583328
4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide
CID 175583329
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1,2-oxazol-4-yl)phenyl]cyclohexane-1-carboxamide
CID 172618137
1-[3-(1,2-Oxazol-4-yl)phenyl]-6-oxopyridazine-3-carboxamide
CID 176046762
3-Ethyl-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one
CID 144543680

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-4-yl)phenyl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-4-yl)phenyl]-6-oxopyridazine-3-carboxamide (CID 175583135) is 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-4-yl)phenyl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-4-yl)phenyl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-4-yl)phenyl]-6-oxopyridazine-3-carboxamide is CC(c1cc(N)cc(C(F)(F)F)c1)c1cc(=O)n(-c2cccc(-c3cnoc3)c2)nc1C(N)=O.
What is the InChIKey of 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-4-yl)phenyl]-6-oxopyridazine-3-carboxamide?
The InChIKey is AHYCYWDRPKCRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O3/c1-12(14-5-16(23(24,25)26)8-17(27)6-14)19-9-20(32)31(30-21(19)22(28)33)18-4-2-3-13(7-18)15-10-29-34-11-15/h2-12H,27H2,1H3,(H2,28,33).
What are the key properties of 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-4-yl)phenyl]-6-oxopyridazine-3-carboxamide?
4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-4-yl)phenyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 469.42 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-4-yl)phenyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 175583135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).