2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid

C24H21FN4O4S2 — CID 51038460

IUPAC2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid
SMILESNC(Cc1ccc(-c2nccs2)cc1)(c1cccc(NCC(=O)O)n1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21FN4O4S2/c25-18-8-10-19(11-9-18)35(32,33)24(26,20-2-1-3-21(29-20)28-15-22(30)31)14-16-4-6-17(7-5-16)23-27-12-13-34-23/h1-13H,14-15,26H2,(H,28,29)(H,30,31)
InChIKeyZDULTXQMPKHQGD-UHFFFAOYSA-N
MW512.59 g/mol
LogP3.67
Rot. Bonds9

About 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid

2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid (PubChem CID 51038460) has the molecular formula C24H21FN4O4S2 and a molecular weight of 512.59 g/mol. Its IUPAC name is 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid
PubChem CID51038460
Molecular FormulaC24H21FN4O4S2
Molecular Weight512.59 g/mol
Exact Mass512.10
IUPAC Name2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid
SMILESNC(Cc1ccc(-c2nccs2)cc1)(c1cccc(NCC(=O)O)n1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21FN4O4S2/c25-18-8-10-19(11-9-18)35(32,33)24(26,20-2-1-3-21(29-20)28-15-22(30)31)14-16-4-6-17(7-5-16)23-27-12-13-34-23/h1-13H,14-15,26H2,(H,28,29)(H,30,31)
InChIKeyZDULTXQMPKHQGD-UHFFFAOYSA-N
XLogP3.67
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid with MolForge

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Related Compounds

2-[[6-[[1-Benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 66717335
2-[[6-[[[4-(4-Fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 66717493
2-[[6-[[(4-Phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 66717740
2-[[4-[[(4-Tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1,3-thiazol-2-yl]amino]acetic acid;hydrochloride
CID 155542680
US9676720, Comparative example 2
CID 44230429
US9676720, Comparative example 3
CID 44230430
US9676720, Example 2
CID 86295317
US9676720, Example 18
CID 86295950
US9676720, Example 14
CID 118689898
US9676720, Comparative example 1
CID 44230428
US9676720, Comparative example 10
CID 118689929
US9676720, Comparative example 8
CID 118689933

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid (CID 51038460) is 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid is NC(Cc1ccc(-c2nccs2)cc1)(c1cccc(NCC(=O)O)n1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is ZDULTXQMPKHQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O4S2/c25-18-8-10-19(11-9-18)35(32,33)24(26,20-2-1-3-21(29-20)28-15-22(30)31)14-16-4-6-17(7-5-16)23-27-12-13-34-23/h1-13H,14-15,26H2,(H,28,29)(H,30,31).
What are the key properties of 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 512.59 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 51038460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).