N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxamide

C21H16F3N5O2 — CID 175583019

IUPACN-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxamide
SMILESCC(NC(=O)c1cc(C#N)c(=O)n(-c2ccccc2)n1)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N5O2/c1-12(13-7-15(21(22,23)24)10-16(26)8-13)27-19(30)18-9-14(11-25)20(31)29(28-18)17-5-3-2-4-6-17/h2-10,12H,26H2,1H3,(H,27,30)
InChIKeyBIUMOABEAMJKMZ-UHFFFAOYSA-N
MW427.39 g/mol
LogP3.20
Rot. Bonds4

About N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxamide

N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxamide (PubChem CID 175583019) has the molecular formula C21H16F3N5O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxamide
PubChem CID175583019
Molecular FormulaC21H16F3N5O2
Molecular Weight427.39 g/mol
Exact Mass427.13
IUPAC NameN-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxamide
SMILESCC(NC(=O)c1cc(C#N)c(=O)n(-c2ccccc2)n1)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N5O2/c1-12(13-7-15(21(22,23)24)10-16(26)8-13)27-19(30)18-9-14(11-25)20(31)29(28-18)17-5-3-2-4-6-17/h2-10,12H,26H2,1H3,(H,27,30)
InChIKeyBIUMOABEAMJKMZ-UHFFFAOYSA-N
XLogP3.20
TPSA113.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_D(5)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 175847313
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[(1R,2R)-2-hydroxycyclohexyl]-6-oxopyridazine-3-carboxamide
CID 167473500
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide
CID 175582890
3,5-dimethyl-1-phenyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 112763965
5-amino-N-[(1S)-1-phenylethyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 11689324
3-cyclopropyl-1-phenyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazole-5-carboxamide
CID 18270656
5-methyl-1-phenyl-N-(2,2,2-trifluoro-1-phenylethyl)pyrazole-3-carboxamide
CID 55794460
2-N-[3,5-bis(trifluoromethyl)phenyl]-6-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]pyridine-2,6-dicarboxamide
CID 122364413
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-6-oxo-1-phenylpyridazine-3-carboxamide
CID 55653823
5-amino-1-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide
CID 122171416
4-oxo-3-phenyl-N-(1-phenylethyl)phthalazine-1-carboxamide
CID 78583454
tert-butyl 4-[3-[5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-oxo-1-pyridinyl]phenyl]-3-oxopiperazine-1-carboxylate
CID 167473594

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxamide?
The IUPAC name of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxamide (CID 175583019) is N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxamide.
What is the SMILES notation for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxamide?
The canonical SMILES for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxamide is CC(NC(=O)c1cc(C#N)c(=O)n(-c2ccccc2)n1)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxamide?
The InChIKey is BIUMOABEAMJKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2/c1-12(13-7-15(21(22,23)24)10-16(26)8-13)27-19(30)18-9-14(11-25)20(31)29(28-18)17-5-3-2-4-6-17/h2-10,12H,26H2,1H3,(H,27,30).
What are the key properties of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxamide?
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxamide has a molecular weight of 427.39 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxamide is sourced from PubChem (CID 175583019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).