4-[1-[5-amino-2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide

C20H15ClF4N4O2 — CID 175583139

IUPAC4-[1-[5-amino-2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESCC(c1cc(=O)n(-c2ccccc2F)nc1C(N)=O)c1cc(N)cc(C(F)(F)F)c1Cl
InChIInChI=1S/C20H15ClF4N4O2/c1-9(11-6-10(26)7-13(17(11)21)20(23,24)25)12-8-16(30)29(28-18(12)19(27)31)15-5-3-2-4-14(15)22/h2-9H,26H2,1H3,(H2,27,31)
InChIKeyFKUZXDHGRVQSOM-UHFFFAOYSA-N
MW454.81 g/mol
LogP3.88
Rot. Bonds4

About 4-[1-[5-amino-2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide

4-[1-[5-amino-2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 175583139) has the molecular formula C20H15ClF4N4O2 and a molecular weight of 454.81 g/mol. Its IUPAC name is 4-[1-[5-amino-2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[1-[5-amino-2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
PubChem CID175583139
Molecular FormulaC20H15ClF4N4O2
Molecular Weight454.81 g/mol
Exact Mass454.08
IUPAC Name4-[1-[5-amino-2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESCC(c1cc(=O)n(-c2ccccc2F)nc1C(N)=O)c1cc(N)cc(C(F)(F)F)c1Cl
InChIInChI=1S/C20H15ClF4N4O2/c1-9(11-6-10(26)7-13(17(11)21)20(23,24)25)12-8-16(30)29(28-18(12)19(27)31)15-5-3-2-4-14(15)22/h2-9H,26H2,1H3,(H2,27,31)
InChIKeyFKUZXDHGRVQSOM-UHFFFAOYSA-N
XLogP3.88
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.81
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-amino-2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of 4-[1-[5-amino-2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide (CID 175583139) is 4-[1-[5-amino-2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 4-[1-[5-amino-2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 4-[1-[5-amino-2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide is CC(c1cc(=O)n(-c2ccccc2F)nc1C(N)=O)c1cc(N)cc(C(F)(F)F)c1Cl.
What is the InChIKey of 4-[1-[5-amino-2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is FKUZXDHGRVQSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF4N4O2/c1-9(11-6-10(26)7-13(17(11)21)20(23,24)25)12-8-16(30)29(28-18(12)19(27)31)15-5-3-2-4-14(15)22/h2-9H,26H2,1H3,(H2,27,31).
What are the key properties of 4-[1-[5-amino-2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide?
4-[1-[5-amino-2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 454.81 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-amino-2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 175583139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).