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

C26H23FN4O4S — CID 66717267

IUPAC2-[[6-[2-[4-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid
SMILESO=C(O)CNc1cccc(C(Cc2ccc(-c3ccc(F)cc3)cc2)NS(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C26H23FN4O4S/c27-21-12-10-20(11-13-21)19-8-6-18(7-9-19)15-24(31-36(34,35)22-3-2-14-28-16-22)23-4-1-5-25(30-23)29-17-26(32)33/h1-14,16,24,31H,15,17H2,(H,29,30)(H,32,33)
InChIKeyRCMHNWVINDZFEP-UHFFFAOYSA-N
MW506.56 g/mol
LogP4.04
Rot. Bonds10

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

2-[[6-[2-[4-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid (PubChem CID 66717267) has the molecular formula C26H23FN4O4S and a molecular weight of 506.56 g/mol. Its IUPAC name is 2-[[6-[2-[4-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[2-[4-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid
PubChem CID66717267
Molecular FormulaC26H23FN4O4S
Molecular Weight506.56 g/mol
Exact Mass506.14
IUPAC Name2-[[6-[2-[4-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid
SMILESO=C(O)CNc1cccc(C(Cc2ccc(-c3ccc(F)cc3)cc2)NS(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C26H23FN4O4S/c27-21-12-10-20(11-13-21)19-8-6-18(7-9-19)15-24(31-36(34,35)22-3-2-14-28-16-22)23-4-1-5-25(30-23)29-17-26(32)33/h1-14,16,24,31H,15,17H2,(H,29,30)(H,32,33)
InChIKeyRCMHNWVINDZFEP-UHFFFAOYSA-N
XLogP4.04
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-[4-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[2-[4-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid (CID 66717267) is 2-[[6-[2-[4-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[2-[4-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[2-[4-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid is O=C(O)CNc1cccc(C(Cc2ccc(-c3ccc(F)cc3)cc2)NS(=O)(=O)c2cccnc2)n1.
What is the InChIKey of 2-[[6-[2-[4-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is RCMHNWVINDZFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4S/c27-21-12-10-20(11-13-21)19-8-6-18(7-9-19)15-24(31-36(34,35)22-3-2-14-28-16-22)23-4-1-5-25(30-23)29-17-26(32)33/h1-14,16,24,31H,15,17H2,(H,29,30)(H,32,33).
What are the key properties of 2-[[6-[2-[4-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[2-[4-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 506.56 g/mol, XLogP of 4.04, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-[4-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 66717267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).