2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid

C18H14F3N3O5 — CID 54751143

IUPAC2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cccn2n(Cc2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C18H14F3N3O5/c19-18(20,21)11-5-3-10(4-6-11)9-24-17(29)14(16(28)22-8-13(25)26)15(27)12-2-1-7-23(12)24/h1-7,27H,8-9H2,(H,22,28)(H,25,26)
InChIKeyNOYNMGQJRIANJZ-UHFFFAOYSA-N
MW409.32 g/mol
LogP1.69
Rot. Bonds5

About 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid

2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid (PubChem CID 54751143) has the molecular formula C18H14F3N3O5 and a molecular weight of 409.32 g/mol. Its IUPAC name is 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid
PubChem CID54751143
Molecular FormulaC18H14F3N3O5
Molecular Weight409.32 g/mol
Exact Mass409.09
IUPAC Name2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cccn2n(Cc2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C18H14F3N3O5/c19-18(20,21)11-5-3-10(4-6-11)9-24-17(29)14(16(28)22-8-13(25)26)15(27)12-2-1-7-23(12)24/h1-7,27H,8-9H2,(H,22,28)(H,25,26)
InChIKeyNOYNMGQJRIANJZ-UHFFFAOYSA-N
XLogP1.69
TPSA113.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid (CID 54751143) is 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2cccn2n(Cc2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid?
The InChIKey is NOYNMGQJRIANJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O5/c19-18(20,21)11-5-3-10(4-6-11)9-24-17(29)14(16(28)22-8-13(25)26)15(27)12-2-1-7-23(12)24/h1-7,27H,8-9H2,(H,22,28)(H,25,26).
What are the key properties of 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid has a molecular weight of 409.32 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54751143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).