2-[[6-chloro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid

C17H13ClFN3O5 — CID 54751157

IUPAC2-[[6-chloro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cc(Cl)cn2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C17H13ClFN3O5/c18-10-5-12-15(25)14(16(26)20-6-13(23)24)17(27)22(21(12)8-10)7-9-1-3-11(19)4-2-9/h1-5,8,25H,6-7H2,(H,20,26)(H,23,24)
InChIKeyIFLSCTNLNFCDKT-UHFFFAOYSA-N
MW393.76 g/mol
LogP1.46
Rot. Bonds5

About 2-[[6-chloro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid

2-[[6-chloro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid (PubChem CID 54751157) has the molecular formula C17H13ClFN3O5 and a molecular weight of 393.76 g/mol. Its IUPAC name is 2-[[6-chloro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-chloro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid
PubChem CID54751157
Molecular FormulaC17H13ClFN3O5
Molecular Weight393.76 g/mol
Exact Mass393.05
IUPAC Name2-[[6-chloro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cc(Cl)cn2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C17H13ClFN3O5/c18-10-5-12-15(25)14(16(26)20-6-13(23)24)17(27)22(21(12)8-10)7-9-1-3-11(19)4-2-9/h1-5,8,25H,6-7H2,(H,20,26)(H,23,24)
InChIKeyIFLSCTNLNFCDKT-UHFFFAOYSA-N
XLogP1.46
TPSA113.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.76
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-chloro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid (CID 54751157) is 2-[[6-chloro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-chloro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-chloro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2cc(Cl)cn2n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of 2-[[6-chloro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid?
The InChIKey is IFLSCTNLNFCDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O5/c18-10-5-12-15(25)14(16(26)20-6-13(23)24)17(27)22(21(12)8-10)7-9-1-3-11(19)4-2-9/h1-5,8,25H,6-7H2,(H,20,26)(H,23,24).
What are the key properties of 2-[[6-chloro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid?
2-[[6-chloro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid has a molecular weight of 393.76 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54751157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).