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

C26H24ClFN4O4S — CID 66717493

IUPAC2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCl.O=C(O)CNc1cccc(CN(Cc2ccc(-c3ccc(F)cc3)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C26H23FN4O4S.ClH/c27-22-12-10-21(11-13-22)20-8-6-19(7-9-20)17-31(36(34,35)24-4-2-14-28-15-24)18-23-3-1-5-25(30-23)29-16-26(32)33;/h1-15H,16-18H2,(H,29,30)(H,32,33);1H
InChIKeyVHWYDMRIQGBWOG-UHFFFAOYSA-N
MW543.02 g/mol
LogP4.59
Rot. Bonds10

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

2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride (PubChem CID 66717493) has the molecular formula C26H24ClFN4O4S and a molecular weight of 543.02 g/mol. Its IUPAC name is 2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
PubChem CID66717493
Molecular FormulaC26H24ClFN4O4S
Molecular Weight543.02 g/mol
Exact Mass542.12
IUPAC Name2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCl.O=C(O)CNc1cccc(CN(Cc2ccc(-c3ccc(F)cc3)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C26H23FN4O4S.ClH/c27-22-12-10-21(11-13-22)20-8-6-19(7-9-20)17-31(36(34,35)24-4-2-14-28-15-24)18-23-3-1-5-25(30-23)29-16-26(32)33;/h1-15H,16-18H2,(H,29,30)(H,32,33);1H
InChIKeyVHWYDMRIQGBWOG-UHFFFAOYSA-N
XLogP4.59
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.02
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride (CID 66717493) is 2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride is Cl.O=C(O)CNc1cccc(CN(Cc2ccc(-c3ccc(F)cc3)cc2)S(=O)(=O)c2cccnc2)n1.
What is the InChIKey of 2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The InChIKey is VHWYDMRIQGBWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4S.ClH/c27-22-12-10-21(11-13-22)20-8-6-19(7-9-20)17-31(36(34,35)24-4-2-14-28-15-24)18-23-3-1-5-25(30-23)29-16-26(32)33;/h1-15H,16-18H2,(H,29,30)(H,32,33);1H.
What are the key properties of 2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride has a molecular weight of 543.02 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 66717493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).