2-[[6-[[(4-pyridazin-4-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride

C24H23ClN6O4S — CID 66717697

IUPAC2-[[6-[[(4-pyridazin-4-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCl.O=C(O)CNc1cccc(CN(Cc2ccc(-c3ccnnc3)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C24H22N6O4S.ClH/c31-24(32)15-26-23-5-1-3-21(29-23)17-30(35(33,34)22-4-2-11-25-14-22)16-18-6-8-19(9-7-18)20-10-12-27-28-13-20;/h1-14H,15-17H2,(H,26,29)(H,31,32);1H
InChIKeyYKVJEJGEVDKJAR-UHFFFAOYSA-N
MW527.01 g/mol
LogP3.24
Rot. Bonds10

About 2-[[6-[[(4-pyridazin-4-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride

2-[[6-[[(4-pyridazin-4-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride (PubChem CID 66717697) has the molecular formula C24H23ClN6O4S and a molecular weight of 527.01 g/mol. Its IUPAC name is 2-[[6-[[(4-pyridazin-4-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[6-[[(4-pyridazin-4-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
PubChem CID66717697
Molecular FormulaC24H23ClN6O4S
Molecular Weight527.01 g/mol
Exact Mass526.12
IUPAC Name2-[[6-[[(4-pyridazin-4-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCl.O=C(O)CNc1cccc(CN(Cc2ccc(-c3ccnnc3)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C24H22N6O4S.ClH/c31-24(32)15-26-23-5-1-3-21(29-23)17-30(35(33,34)22-4-2-11-25-14-22)16-18-6-8-19(9-7-18)20-10-12-27-28-13-20;/h1-14H,15-17H2,(H,26,29)(H,31,32);1H
InChIKeyYKVJEJGEVDKJAR-UHFFFAOYSA-N
XLogP3.24
TPSA138.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.01
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[6-[[(4-pyridazin-4-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

N-(6-((((4-(1H-Pyrazol-1-yl)phenyl)methyl)(3-pyridinylsulfonyl)amino)methyl)-2-pyridinyl)glycine 1-methylethyl ester
CID 44230999
Omidenepag
CID 44230575
2-[[6-[[(4-Pyridin-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 44230722
2-[[6-[[Pyridin-3-ylsulfonyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid
CID 44230997
2-[[6-[[[4-(1-Ethylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 53260154
2-[[6-[[[4-(1-Propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 53260155
2-[[6-[[[4-(1-Ethylcyclobutyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 53260293
2-[[6-[[[4-(4-Chlorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 66717319
2-[[6-[[[4-(4-Fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 66717493
2-[[6-[[(4-Phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 66717740
2-[[6-[[(4-Tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70815480
2-[[6-[[Pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70815950

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(4-pyridazin-4-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-[[6-[[(4-pyridazin-4-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride (CID 66717697) is 2-[[6-[[(4-pyridazin-4-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[6-[[(4-pyridazin-4-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[6-[[(4-pyridazin-4-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride is Cl.O=C(O)CNc1cccc(CN(Cc2ccc(-c3ccnnc3)cc2)S(=O)(=O)c2cccnc2)n1.
What is the InChIKey of 2-[[6-[[(4-pyridazin-4-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The InChIKey is YKVJEJGEVDKJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4S.ClH/c31-24(32)15-26-23-5-1-3-21(29-23)17-30(35(33,34)22-4-2-11-25-14-22)16-18-6-8-19(9-7-18)20-10-12-27-28-13-20;/h1-14H,15-17H2,(H,26,29)(H,31,32);1H.
What are the key properties of 2-[[6-[[(4-pyridazin-4-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
2-[[6-[[(4-pyridazin-4-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride has a molecular weight of 527.01 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(4-pyridazin-4-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 66717697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).