2-[[6-[2-(4-pyridazin-4-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid

C24H22N6O4S — CID 66717331

IUPAC2-[[6-[2-(4-pyridazin-4-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid
SMILESO=C(O)CNc1cccc(C(Cc2ccc(-c3ccnnc3)cc2)NS(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C24H22N6O4S/c31-24(32)16-26-23-5-1-4-21(29-23)22(30-35(33,34)20-3-2-11-25-15-20)13-17-6-8-18(9-7-17)19-10-12-27-28-14-19/h1-12,14-15,22,30H,13,16H2,(H,26,29)(H,31,32)
InChIKeyGCCCXNYSLVUDAY-UHFFFAOYSA-N
MW490.55 g/mol
LogP2.69
Rot. Bonds10

About 2-[[6-[2-(4-pyridazin-4-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid

2-[[6-[2-(4-pyridazin-4-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid (PubChem CID 66717331) has the molecular formula C24H22N6O4S and a molecular weight of 490.55 g/mol. Its IUPAC name is 2-[[6-[2-(4-pyridazin-4-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[2-(4-pyridazin-4-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid
PubChem CID66717331
Molecular FormulaC24H22N6O4S
Molecular Weight490.55 g/mol
Exact Mass490.14
IUPAC Name2-[[6-[2-(4-pyridazin-4-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid
SMILESO=C(O)CNc1cccc(C(Cc2ccc(-c3ccnnc3)cc2)NS(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C24H22N6O4S/c31-24(32)16-26-23-5-1-4-21(29-23)22(30-35(33,34)20-3-2-11-25-15-20)13-17-6-8-18(9-7-17)19-10-12-27-28-14-19/h1-12,14-15,22,30H,13,16H2,(H,26,29)(H,31,32)
InChIKeyGCCCXNYSLVUDAY-UHFFFAOYSA-N
XLogP2.69
TPSA147.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(4-pyridazin-4-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[2-(4-pyridazin-4-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid (CID 66717331) is 2-[[6-[2-(4-pyridazin-4-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[2-(4-pyridazin-4-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[2-(4-pyridazin-4-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid is O=C(O)CNc1cccc(C(Cc2ccc(-c3ccnnc3)cc2)NS(=O)(=O)c2cccnc2)n1.
What is the InChIKey of 2-[[6-[2-(4-pyridazin-4-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is GCCCXNYSLVUDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4S/c31-24(32)16-26-23-5-1-4-21(29-23)22(30-35(33,34)20-3-2-11-25-15-20)13-17-6-8-18(9-7-17)19-10-12-27-28-14-19/h1-12,14-15,22,30H,13,16H2,(H,26,29)(H,31,32).
What are the key properties of 2-[[6-[2-(4-pyridazin-4-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[2-(4-pyridazin-4-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 490.55 g/mol, XLogP of 2.69, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-(4-pyridazin-4-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 66717331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).