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

C20H18F3N3O5 — CID 54751156

IUPAC(2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)c1c(O)c2cccn2n(Cc2ccc(C(F)(F)F)cc2)c1=O)C(=O)O
InChIInChI=1S/C20H18F3N3O5/c1-2-13(19(30)31)24-17(28)15-16(27)14-4-3-9-25(14)26(18(15)29)10-11-5-7-12(8-6-11)20(21,22)23/h3-9,13,27H,2,10H2,1H3,(H,24,28)(H,30,31)/t13-/m0/s1
InChIKeyURAGPVZGASTURE-ZDUSSCGKSA-N
MW437.37 g/mol
LogP2.47
Rot. Bonds6

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

(2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]butanoic acid (PubChem CID 54751156) has the molecular formula C20H18F3N3O5 and a molecular weight of 437.37 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]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]butanoic acid
PubChem CID54751156
Molecular FormulaC20H18F3N3O5
Molecular Weight437.37 g/mol
Exact Mass437.12
IUPAC Name(2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)c1c(O)c2cccn2n(Cc2ccc(C(F)(F)F)cc2)c1=O)C(=O)O
InChIInChI=1S/C20H18F3N3O5/c1-2-13(19(30)31)24-17(28)15-16(27)14-4-3-9-25(14)26(18(15)29)10-11-5-7-12(8-6-11)20(21,22)23/h3-9,13,27H,2,10H2,1H3,(H,24,28)(H,30,31)/t13-/m0/s1
InChIKeyURAGPVZGASTURE-ZDUSSCGKSA-N
XLogP2.47
TPSA113.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 52.47
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]butanoic acid?
The IUPAC name of (2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]butanoic acid (CID 54751156) is (2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]butanoic 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]butanoic acid?
The canonical SMILES for (2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]butanoic acid is CC[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]butanoic acid?
The InChIKey is URAGPVZGASTURE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18F3N3O5/c1-2-13(19(30)31)24-17(28)15-16(27)14-4-3-9-25(14)26(18(15)29)10-11-5-7-12(8-6-11)20(21,22)23/h3-9,13,27H,2,10H2,1H3,(H,24,28)(H,30,31)/t13-/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]butanoic acid?
(2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]butanoic acid has a molecular weight of 437.37 g/mol, XLogP of 2.47, 6 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]butanoic acid is sourced from PubChem (CID 54751156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).