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

C17H14FN3O5 — CID 54751136

IUPAC2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cccn2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C17H14FN3O5/c18-11-5-3-10(4-6-11)9-21-17(26)14(16(25)19-8-13(22)23)15(24)12-2-1-7-20(12)21/h1-7,24H,8-9H2,(H,19,25)(H,22,23)
InChIKeyQWRCQDVAHRDEIP-UHFFFAOYSA-N
MW359.31 g/mol
LogP0.81
Rot. Bonds5

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

2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid (PubChem CID 54751136) has the molecular formula C17H14FN3O5 and a molecular weight of 359.31 g/mol. Its IUPAC name is 2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid
PubChem CID54751136
Molecular FormulaC17H14FN3O5
Molecular Weight359.31 g/mol
Exact Mass359.09
IUPAC Name2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cccn2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C17H14FN3O5/c18-11-5-3-10(4-6-11)9-21-17(26)14(16(25)19-8-13(22)23)15(24)12-2-1-7-20(12)21/h1-7,24H,8-9H2,(H,19,25)(H,22,23)
InChIKeyQWRCQDVAHRDEIP-UHFFFAOYSA-N
XLogP0.81
TPSA113.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(1-Benzyl-5,6,7-trichloro-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid
CID 54751135
2-[(7-Fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
CID 54738368
2-[(6-Fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
CID 54738424
2-[(8-Fluoro-4-hydroxy-1,7-dimethyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
CID 54738425
2-[(7,8-Difluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
CID 54738426
{[1-(2-Trifluoromethyl-benzyl)-4-hydroxy-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazine-3-carbonyl]-amino}-acetic acid
CID 54749292
{[1-(2-Fluoro-benzyl)-4-hydroxy-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazine-3-carbonyl]-amino}-acetic acid
CID 54751138
{[1-(2,4-Difluoro-benzyl)-4-hydroxy-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazine-3-carbonyl]-amino}-acetic acid
CID 54751139
{[1-(4-Trifluoromethyl-benzyl)-4-hydroxy-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazine-3-carbonyl]-amino}-acetic acid
CID 54751143
{[1-(3-Trifluoromethyl-benzyl)-4-hydroxy-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazine-3-carbonyl]-amino}-acetic acid
CID 54751146
{[1-(3-Fluoro-benzyl)-4-hydroxy-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazine-3-carbonyl]-amino}-acetic acid
CID 54751147
{[1-(2,6-Difluoro-benzyl)-4-hydroxy-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazine-3-carbonyl]-amino}-acetic acid
CID 54751148

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid (CID 54751136) is 2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[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)c2cccn2n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of 2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid?
The InChIKey is QWRCQDVAHRDEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O5/c18-11-5-3-10(4-6-11)9-21-17(26)14(16(25)19-8-13(22)23)15(24)12-2-1-7-20(12)21/h1-7,24H,8-9H2,(H,19,25)(H,22,23).
What are the key properties of 2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid?
2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid has a molecular weight of 359.31 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54751136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).