3-[1-[1-[3-acetamido-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]pyrrolidine-1-carboxylic acid

C23H23F3N6O4 — CID 175455073

IUPAC3-[1-[1-[3-acetamido-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]pyrrolidine-1-carboxylic acid
SMILESCC(=O)Nc1cc(C(C)Nc2n[nH]c(=O)c3cnc(C4CCN(C(=O)O)C4)cc23)cc(C(F)(F)F)c1
InChIInChI=1S/C23H23F3N6O4/c1-11(14-5-15(23(24,25)26)7-16(6-14)29-12(2)33)28-20-17-8-19(13-3-4-32(10-13)22(35)36)27-9-18(17)21(34)31-30-20/h5-9,11,13H,3-4,10H2,1-2H3,(H,28,30)(H,29,33)(H,31,34)(H,35,36)
InChIKeyUXQZOMFOUDQYQW-UHFFFAOYSA-N
MW504.47 g/mol
LogP3.94
Rot. Bonds5

About 3-[1-[1-[3-acetamido-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]pyrrolidine-1-carboxylic acid

3-[1-[1-[3-acetamido-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]pyrrolidine-1-carboxylic acid (PubChem CID 175455073) has the molecular formula C23H23F3N6O4 and a molecular weight of 504.47 g/mol. Its IUPAC name is 3-[1-[1-[3-acetamido-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-[1-[3-acetamido-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]pyrrolidine-1-carboxylic acid
PubChem CID175455073
Molecular FormulaC23H23F3N6O4
Molecular Weight504.47 g/mol
Exact Mass504.17
IUPAC Name3-[1-[1-[3-acetamido-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]pyrrolidine-1-carboxylic acid
SMILESCC(=O)Nc1cc(C(C)Nc2n[nH]c(=O)c3cnc(C4CCN(C(=O)O)C4)cc23)cc(C(F)(F)F)c1
InChIInChI=1S/C23H23F3N6O4/c1-11(14-5-15(23(24,25)26)7-16(6-14)29-12(2)33)28-20-17-8-19(13-3-4-32(10-13)22(35)36)27-9-18(17)21(34)31-30-20/h5-9,11,13H,3-4,10H2,1-2H3,(H,28,30)(H,29,33)(H,31,34)(H,35,36)
InChIKeyUXQZOMFOUDQYQW-UHFFFAOYSA-N
XLogP3.94
TPSA140.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[3-acetamido-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[1-[1-[3-acetamido-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]pyrrolidine-1-carboxylic acid (CID 175455073) is 3-[1-[1-[3-acetamido-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[1-[1-[3-acetamido-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[1-[1-[3-acetamido-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]pyrrolidine-1-carboxylic acid is CC(=O)Nc1cc(C(C)Nc2n[nH]c(=O)c3cnc(C4CCN(C(=O)O)C4)cc23)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[1-[1-[3-acetamido-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is UXQZOMFOUDQYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O4/c1-11(14-5-15(23(24,25)26)7-16(6-14)29-12(2)33)28-20-17-8-19(13-3-4-32(10-13)22(35)36)27-9-18(17)21(34)31-30-20/h5-9,11,13H,3-4,10H2,1-2H3,(H,28,30)(H,29,33)(H,31,34)(H,35,36).
What are the key properties of 3-[1-[1-[3-acetamido-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]pyrrolidine-1-carboxylic acid?
3-[1-[1-[3-acetamido-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 504.47 g/mol, XLogP of 3.94, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-[3-acetamido-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175455073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).