N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide

C20H15F5N4O2 — CID 167473587

IUPACN-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(=O)n(-c2ccccc2F)n1)c1cc(N)cc(C(F)(F)F)c1F
InChIInChI=1S/C20H15F5N4O2/c1-10(12-8-11(26)9-13(18(12)22)20(23,24)25)27-19(31)15-6-7-17(30)29(28-15)16-5-3-2-4-14(16)21/h2-10H,26H2,1H3,(H,27,31)/t10-/m1/s1
InChIKeyXTPFNQMHSOZUAX-SNVBAGLBSA-N
MW438.36 g/mol
LogP3.60
Rot. Bonds4

About N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide

N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 167473587) has the molecular formula C20H15F5N4O2 and a molecular weight of 438.36 g/mol. Its IUPAC name is N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
PubChem CID167473587
Molecular FormulaC20H15F5N4O2
Molecular Weight438.36 g/mol
Exact Mass438.11
IUPAC NameN-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(=O)n(-c2ccccc2F)n1)c1cc(N)cc(C(F)(F)F)c1F
InChIInChI=1S/C20H15F5N4O2/c1-10(12-8-11(26)9-13(18(12)22)20(23,24)25)27-19(31)15-6-7-17(30)29(28-15)16-5-3-2-4-14(16)21/h2-10H,26H2,1H3,(H,27,31)/t10-/m1/s1
InChIKeyXTPFNQMHSOZUAX-SNVBAGLBSA-N
XLogP3.60
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluorophenyl)-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-6-oxopyridazine-3-carboxamide
CID 172536168
N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 167473534
N-[1-[2-chloro-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 175582849
N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 167473627
4-[1-[5-amino-2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 175583139
2-[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]pentanoic acid
CID 120534639
N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluoro-3-pyridinyl)-6-oxopyridazine-3-carboxamide
CID 167473561
1-(2-fluorophenyl)-6-oxo-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]pyridazine-3-carboxamide
CID 175583321
N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-1-[2-fluoro-5-(3-methyltriazol-4-yl)phenyl]-6-oxopyridazine-3-carboxamide
CID 167473650
N-[1-(2-fluorophenyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 17429467
2-ethyl-2-[[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]methyl]butanoic acid
CID 120533304
N-(5-chloro-1-methylbenzimidazol-2-yl)-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 99635015

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide (CID 167473587) is N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide is C[C@@H](NC(=O)c1ccc(=O)n(-c2ccccc2F)n1)c1cc(N)cc(C(F)(F)F)c1F.
What is the InChIKey of N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is XTPFNQMHSOZUAX-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H15F5N4O2/c1-10(12-8-11(26)9-13(18(12)22)20(23,24)25)27-19(31)15-6-7-17(30)29(28-15)16-5-3-2-4-14(16)21/h2-10H,26H2,1H3,(H,27,31)/t10-/m1/s1.
What are the key properties of N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide?
N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 438.36 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 167473587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).