2-[[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid

C20H14ClFN4O5 — CID 54738419

IUPAC2-[[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2nc3ccccc3n2n(Cc2c(F)cccc2Cl)c1=O
InChIInChI=1S/C20H14ClFN4O5/c21-11-4-3-5-12(22)10(11)9-25-20(31)16(19(30)23-8-15(27)28)17(29)18-24-13-6-1-2-7-14(13)26(18)25/h1-7,29H,8-9H2,(H,23,30)(H,27,28)
InChIKeyPKQZXHWSPZVAFY-UHFFFAOYSA-N
MW444.81 g/mol
LogP2.01
Rot. Bonds5

About 2-[[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid

2-[[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid (PubChem CID 54738419) has the molecular formula C20H14ClFN4O5 and a molecular weight of 444.81 g/mol. Its IUPAC name is 2-[[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid
PubChem CID54738419
Molecular FormulaC20H14ClFN4O5
Molecular Weight444.81 g/mol
Exact Mass444.06
IUPAC Name2-[[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2nc3ccccc3n2n(Cc2c(F)cccc2Cl)c1=O
InChIInChI=1S/C20H14ClFN4O5/c21-11-4-3-5-12(22)10(11)9-25-20(31)16(19(30)23-8-15(27)28)17(29)18-24-13-6-1-2-7-14(13)26(18)25/h1-7,29H,8-9H2,(H,23,30)(H,27,28)
InChIKeyPKQZXHWSPZVAFY-UHFFFAOYSA-N
XLogP2.01
TPSA125.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.81
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid (CID 54738419) is 2-[[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2nc3ccccc3n2n(Cc2c(F)cccc2Cl)c1=O.
What is the InChIKey of 2-[[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid?
The InChIKey is PKQZXHWSPZVAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O5/c21-11-4-3-5-12(22)10(11)9-25-20(31)16(19(30)23-8-15(27)28)17(29)18-24-13-6-1-2-7-14(13)26(18)25/h1-7,29H,8-9H2,(H,23,30)(H,27,28).
What are the key properties of 2-[[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid?
2-[[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid has a molecular weight of 444.81 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54738419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).