2-[[6-chloro-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid

C18H13ClF3N3O5 — CID 54751153

IUPAC2-[[6-chloro-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)c2cc(Cl)cn2n(Cc2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C18H13ClF3N3O5/c19-11-5-12-15(28)14(16(29)23-6-13(26)27)17(30)25(24(12)8-11)7-9-1-3-10(4-2-9)18(20,21)22/h1-5,8,28H,6-7H2,(H,23,29)(H,26,27)
InChIKeyAXWDGPVPJMUPAH-UHFFFAOYSA-N
MW443.77 g/mol
LogP2.34
Rot. Bonds5

About 2-[[6-chloro-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid

2-[[6-chloro-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid (PubChem CID 54751153) has the molecular formula C18H13ClF3N3O5 and a molecular weight of 443.77 g/mol. Its IUPAC name is 2-[[6-chloro-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-chloro-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid
PubChem CID54751153
Molecular FormulaC18H13ClF3N3O5
Molecular Weight443.77 g/mol
Exact Mass443.05
IUPAC Name2-[[6-chloro-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)c2cc(Cl)cn2n(Cc2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C18H13ClF3N3O5/c19-11-5-12-15(28)14(16(29)23-6-13(26)27)17(30)25(24(12)8-11)7-9-1-3-10(4-2-9)18(20,21)22/h1-5,8,28H,6-7H2,(H,23,29)(H,26,27)
InChIKeyAXWDGPVPJMUPAH-UHFFFAOYSA-N
XLogP2.34
TPSA113.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.77
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-chloro-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid (CID 54751153) is 2-[[6-chloro-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-[[6-chloro-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-chloro-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)c2cc(Cl)cn2n(Cc2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of 2-[[6-chloro-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid?
The InChIKey is AXWDGPVPJMUPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O5/c19-11-5-12-15(28)14(16(29)23-6-13(26)27)17(30)25(24(12)8-11)7-9-1-3-10(4-2-9)18(20,21)22/h1-5,8,28H,6-7H2,(H,23,29)(H,26,27).
What are the key properties of 2-[[6-chloro-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid?
2-[[6-chloro-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid has a molecular weight of 443.77 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54751153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).