2-[[6-[[[4-(1-ethylcyclopropyl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

C26H28FN3O4S — CID 53260285

IUPAC2-[[6-[[[4-(1-ethylcyclopropyl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCC1(c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C26H28FN3O4S/c1-2-26(14-15-26)20-8-6-19(7-9-20)17-30(35(33,34)23-12-10-21(27)11-13-23)18-22-4-3-5-24(29-22)28-16-25(31)32/h3-13H,2,14-18H2,1H3,(H,28,29)(H,31,32)
InChIKeyORSSXZBMVFZGJR-UHFFFAOYSA-N
MW497.59 g/mol
LogP4.55
Rot. Bonds11

About 2-[[6-[[[4-(1-ethylcyclopropyl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

2-[[6-[[[4-(1-ethylcyclopropyl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 53260285) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is 2-[[6-[[[4-(1-ethylcyclopropyl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[[4-(1-ethylcyclopropyl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID53260285
Molecular FormulaC26H28FN3O4S
Molecular Weight497.59 g/mol
Exact Mass497.18
IUPAC Name2-[[6-[[[4-(1-ethylcyclopropyl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCC1(c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C26H28FN3O4S/c1-2-26(14-15-26)20-8-6-19(7-9-20)17-30(35(33,34)23-12-10-21(27)11-13-23)18-22-4-3-5-24(29-22)28-16-25(31)32/h3-13H,2,14-18H2,1H3,(H,28,29)(H,31,32)
InChIKeyORSSXZBMVFZGJR-UHFFFAOYSA-N
XLogP4.55
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[4-(1-ethylcyclopropyl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[[4-(1-ethylcyclopropyl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 53260285) is 2-[[6-[[[4-(1-ethylcyclopropyl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[[4-(1-ethylcyclopropyl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[[4-(1-ethylcyclopropyl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is CCC1(c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccc(F)cc3)cc2)CC1.
What is the InChIKey of 2-[[6-[[[4-(1-ethylcyclopropyl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is ORSSXZBMVFZGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c1-2-26(14-15-26)20-8-6-19(7-9-20)17-30(35(33,34)23-12-10-21(27)11-13-23)18-22-4-3-5-24(29-22)28-16-25(31)32/h3-13H,2,14-18H2,1H3,(H,28,29)(H,31,32).
What are the key properties of 2-[[6-[[[4-(1-ethylcyclopropyl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[[[4-(1-ethylcyclopropyl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 497.59 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[[4-(1-ethylcyclopropyl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 53260285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).