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

C19H16F3N3O5 — CID 54751155

IUPAC(2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1c(O)c2cccn2n(Cc2ccc(C(F)(F)F)cc2)c1=O)C(=O)O
InChIInChI=1S/C19H16F3N3O5/c1-10(18(29)30)23-16(27)14-15(26)13-3-2-8-24(13)25(17(14)28)9-11-4-6-12(7-5-11)19(20,21)22/h2-8,10,26H,9H2,1H3,(H,23,27)(H,29,30)/t10-/m0/s1
InChIKeyOYAJGXBWDWLLBS-JTQLQIEISA-N
MW423.35 g/mol
LogP2.08
Rot. Bonds5

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

(2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid (PubChem CID 54751155) has the molecular formula C19H16F3N3O5 and a molecular weight of 423.35 g/mol. Its IUPAC name is (2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid
PubChem CID54751155
Molecular FormulaC19H16F3N3O5
Molecular Weight423.35 g/mol
Exact Mass423.10
IUPAC Name(2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1c(O)c2cccn2n(Cc2ccc(C(F)(F)F)cc2)c1=O)C(=O)O
InChIInChI=1S/C19H16F3N3O5/c1-10(18(29)30)23-16(27)14-15(26)13-3-2-8-24(13)25(17(14)28)9-11-4-6-12(7-5-11)19(20,21)22/h2-8,10,26H,9H2,1H3,(H,23,27)(H,29,30)/t10-/m0/s1
InChIKeyOYAJGXBWDWLLBS-JTQLQIEISA-N
XLogP2.08
TPSA113.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid (CID 54751155) is (2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid is C[C@H](NC(=O)c1c(O)c2cccn2n(Cc2ccc(C(F)(F)F)cc2)c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid?
The InChIKey is OYAJGXBWDWLLBS-JTQLQIEISA-N. The full InChI is InChI=1S/C19H16F3N3O5/c1-10(18(29)30)23-16(27)14-15(26)13-3-2-8-24(13)25(17(14)28)9-11-4-6-12(7-5-11)19(20,21)22/h2-8,10,26H,9H2,1H3,(H,23,27)(H,29,30)/t10-/m0/s1.
What are the key properties of (2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid?
(2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid has a molecular weight of 423.35 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 54751155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).