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

C26H28FN3O4S — CID 70815590

IUPAC2-[[6-[1-amino-2-[4-(1-ethylcyclopropyl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid
SMILESCCC1(c2ccc(CC(N)(c3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C26H28FN3O4S/c1-2-25(14-15-25)19-8-6-18(7-9-19)16-26(28,35(33,34)21-12-10-20(27)11-13-21)22-4-3-5-23(30-22)29-17-24(31)32/h3-13H,2,14-17,28H2,1H3,(H,29,30)(H,31,32)
InChIKeyGYGSKSUTQYXELQ-UHFFFAOYSA-N
MW497.59 g/mol
LogP3.99
Rot. Bonds10

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

2-[[6-[1-amino-2-[4-(1-ethylcyclopropyl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid (PubChem CID 70815590) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is 2-[[6-[1-amino-2-[4-(1-ethylcyclopropyl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[1-amino-2-[4-(1-ethylcyclopropyl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid
PubChem CID70815590
Molecular FormulaC26H28FN3O4S
Molecular Weight497.59 g/mol
Exact Mass497.18
IUPAC Name2-[[6-[1-amino-2-[4-(1-ethylcyclopropyl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid
SMILESCCC1(c2ccc(CC(N)(c3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C26H28FN3O4S/c1-2-25(14-15-25)19-8-6-18(7-9-19)16-26(28,35(33,34)21-12-10-20(27)11-13-21)22-4-3-5-23(30-22)29-17-24(31)32/h3-13H,2,14-17,28H2,1H3,(H,29,30)(H,31,32)
InChIKeyGYGSKSUTQYXELQ-UHFFFAOYSA-N
XLogP3.99
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[6-[1-amino-2-[4-(1-ethylcyclopropyl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid with MolForge

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Related Compounds

2-[[6-[1-amino-2-[4-(1-butylcyclopropyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
CID 70816458
2-[[6-[[[4-(1-ethylcyclopropyl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 53260285
2-[[6-[1-amino-2-(4-pentan-3-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
CID 70815496
2-[[6-[1-amino-2-[4-(2-methylbutan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70815588
2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
CID 118689860
2-[[6-[1-amino-2-[4-(2-prop-1-ynylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
CID 118689906
tert-butyl 2-[[6-[1-amino-2-[4-(1-ethylcyclobutyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 123530150
2-[[6-[1-amino-2-(6-methoxy-1-benzothiophen-2-yl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
CID 66717446
2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid
CID 68649861
2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70816091
ethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate
CID 140704212
[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-propan-2-ylamino] acetate
CID 155385160

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-2-[4-(1-ethylcyclopropyl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[1-amino-2-[4-(1-ethylcyclopropyl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid (CID 70815590) is 2-[[6-[1-amino-2-[4-(1-ethylcyclopropyl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[1-amino-2-[4-(1-ethylcyclopropyl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[1-amino-2-[4-(1-ethylcyclopropyl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid is CCC1(c2ccc(CC(N)(c3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccc(F)cc3)cc2)CC1.
What is the InChIKey of 2-[[6-[1-amino-2-[4-(1-ethylcyclopropyl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is GYGSKSUTQYXELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c1-2-25(14-15-25)19-8-6-18(7-9-19)16-26(28,35(33,34)21-12-10-20(27)11-13-21)22-4-3-5-23(30-22)29-17-24(31)32/h3-13H,2,14-17,28H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 2-[[6-[1-amino-2-[4-(1-ethylcyclopropyl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[1-amino-2-[4-(1-ethylcyclopropyl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 497.59 g/mol, XLogP of 3.99, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[1-amino-2-[4-(1-ethylcyclopropyl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 70815590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).