methyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate

C22H16F4N4O6 — CID 167473643

IUPACmethyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2nc(C(=O)N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)ccc2=O)c1F
InChIInChI=1S/C22H16F4N4O6/c1-11(12-8-13(22(24,25)26)10-14(9-12)30(34)35)27-20(32)16-6-7-18(31)29(28-16)17-5-3-4-15(19(17)23)21(33)36-2/h3-11H,1-2H3,(H,27,32)/t11-/m1/s1
InChIKeyPJZACQXYTWUSLV-LLVKDONJSA-N
MW508.38 g/mol
LogP3.58
Rot. Bonds6

About methyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate

methyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate (PubChem CID 167473643) has the molecular formula C22H16F4N4O6 and a molecular weight of 508.38 g/mol. Its IUPAC name is methyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate
PubChem CID167473643
Molecular FormulaC22H16F4N4O6
Molecular Weight508.38 g/mol
Exact Mass508.10
IUPAC Namemethyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2nc(C(=O)N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)ccc2=O)c1F
InChIInChI=1S/C22H16F4N4O6/c1-11(12-8-13(22(24,25)26)10-14(9-12)30(34)35)27-20(32)16-6-7-18(31)29(28-16)17-5-3-4-15(19(17)23)21(33)36-2/h3-11H,1-2H3,(H,27,32)/t11-/m1/s1
InChIKeyPJZACQXYTWUSLV-LLVKDONJSA-N
XLogP3.58
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate?
The IUPAC name of methyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate (CID 167473643) is methyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate?
The canonical SMILES for methyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate is COC(=O)c1cccc(-n2nc(C(=O)N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)ccc2=O)c1F.
What is the InChIKey of methyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate?
The InChIKey is PJZACQXYTWUSLV-LLVKDONJSA-N. The full InChI is InChI=1S/C22H16F4N4O6/c1-11(12-8-13(22(24,25)26)10-14(9-12)30(34)35)27-20(32)16-6-7-18(31)29(28-16)17-5-3-4-15(19(17)23)21(33)36-2/h3-11H,1-2H3,(H,27,32)/t11-/m1/s1.
What are the key properties of methyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate?
methyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate has a molecular weight of 508.38 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate is sourced from PubChem (CID 167473643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).