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

C21H16F4N4O4 — CID 172536168

IUPAC1-(2-fluorophenyl)-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-6-oxopyridazine-3-carboxamide
SMILESCc1c([C@@H](C)NC(=O)c2ccc(=O)n(-c3ccccc3F)n2)cc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C21H16F4N4O4/c1-11-14(9-13(29(32)33)10-15(11)21(23,24)25)12(2)26-20(31)17-7-8-19(30)28(27-17)18-6-4-3-5-16(18)22/h3-10,12H,1-2H3,(H,26,31)/t12-/m1/s1
InChIKeyXHCUQJFJVUXMCZ-GFCCVEGCSA-N
MW464.38 g/mol
LogP4.10
Rot. Bonds5

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

1-(2-fluorophenyl)-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-6-oxopyridazine-3-carboxamide (PubChem CID 172536168) has the molecular formula C21H16F4N4O4 and a molecular weight of 464.38 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-6-oxopyridazine-3-carboxamide
PubChem CID172536168
Molecular FormulaC21H16F4N4O4
Molecular Weight464.38 g/mol
Exact Mass464.11
IUPAC Name1-(2-fluorophenyl)-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-6-oxopyridazine-3-carboxamide
SMILESCc1c([C@@H](C)NC(=O)c2ccc(=O)n(-c3ccccc3F)n2)cc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C21H16F4N4O4/c1-11-14(9-13(29(32)33)10-15(11)21(23,24)25)12(2)26-20(31)17-7-8-19(30)28(27-17)18-6-4-3-5-16(18)22/h3-10,12H,1-2H3,(H,26,31)/t12-/m1/s1
InChIKeyXHCUQJFJVUXMCZ-GFCCVEGCSA-N
XLogP4.10
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-chloro-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 175582849
N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 167473587
N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 167473627
N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 167473534
methyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate
CID 167473643
1-(2-fluorophenyl)-6-oxo-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]pyridazine-3-carboxamide
CID 175583321
2-[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]pentanoic acid
CID 120534639
N-[1-(2-fluorophenyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 17429467
N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluoro-3-pyridinyl)-6-oxopyridazine-3-carboxamide
CID 167473561
2-ethyl-2-[[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]methyl]butanoic acid
CID 120533304
N-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 167473502
N-[1-[5-[5-chloro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 175583268

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-6-oxopyridazine-3-carboxamide (CID 172536168) is 1-(2-fluorophenyl)-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-6-oxopyridazine-3-carboxamide is Cc1c([C@@H](C)NC(=O)c2ccc(=O)n(-c3ccccc3F)n2)cc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 1-(2-fluorophenyl)-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-6-oxopyridazine-3-carboxamide?
The InChIKey is XHCUQJFJVUXMCZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H16F4N4O4/c1-11-14(9-13(29(32)33)10-15(11)21(23,24)25)12(2)26-20(31)17-7-8-19(30)28(27-17)18-6-4-3-5-16(18)22/h3-10,12H,1-2H3,(H,26,31)/t12-/m1/s1.
What are the key properties of 1-(2-fluorophenyl)-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-6-oxopyridazine-3-carboxamide?
1-(2-fluorophenyl)-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 464.38 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 172536168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).