2-[[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride

C23H23ClN6O4S — CID 66717431

IUPAC2-[[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCl.O=C(O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C23H22N6O4S.ClH/c30-23(31)15-25-22-6-1-4-19(27-22)17-28(34(32,33)21-5-2-11-24-14-21)16-18-7-9-20(10-8-18)29-13-3-12-26-29;/h1-14H,15-17H2,(H,25,27)(H,30,31);1H
InChIKeyJZZHTOHJIWVSRI-UHFFFAOYSA-N
MW515.00 g/mol
LogP2.97
Rot. Bonds10

About 2-[[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride

2-[[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride (PubChem CID 66717431) has the molecular formula C23H23ClN6O4S and a molecular weight of 515.00 g/mol. Its IUPAC name is 2-[[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
PubChem CID66717431
Molecular FormulaC23H23ClN6O4S
Molecular Weight515.00 g/mol
Exact Mass514.12
IUPAC Name2-[[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCl.O=C(O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C23H22N6O4S.ClH/c30-23(31)15-25-22-6-1-4-19(27-22)17-28(34(32,33)21-5-2-11-24-14-21)16-18-7-9-20(10-8-18)29-13-3-12-26-29;/h1-14H,15-17H2,(H,25,27)(H,30,31);1H
InChIKeyJZZHTOHJIWVSRI-UHFFFAOYSA-N
XLogP2.97
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.00
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-[[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride (CID 66717431) is 2-[[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride is Cl.O=C(O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1.
What is the InChIKey of 2-[[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The InChIKey is JZZHTOHJIWVSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4S.ClH/c30-23(31)15-25-22-6-1-4-19(27-22)17-28(34(32,33)21-5-2-11-24-14-21)16-18-7-9-20(10-8-18)29-13-3-12-26-29;/h1-14H,15-17H2,(H,25,27)(H,30,31);1H.
What are the key properties of 2-[[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
2-[[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride has a molecular weight of 515.00 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 66717431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).