2-[[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid

C24H20F3N5O4S2 — CID 66717235

IUPAC2-[[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESO=C(O)CNc1cccc(C(NCc2ccc(-c3nc(C(F)(F)F)cs3)cc2)S(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C24H20F3N5O4S2/c25-24(26,27)18-14-37-22(32-18)16-9-7-15(8-10-16)12-30-23(38(35,36)20-6-1-2-11-28-20)17-4-3-5-19(31-17)29-13-21(33)34/h1-11,14,23,30H,12-13H2,(H,29,31)(H,33,34)
InChIKeyXPHUJNIYUDKQNX-UHFFFAOYSA-N
MW563.58 g/mol
LogP4.38
Rot. Bonds10

About 2-[[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid

2-[[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 66717235) has the molecular formula C24H20F3N5O4S2 and a molecular weight of 563.58 g/mol. Its IUPAC name is 2-[[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID66717235
Molecular FormulaC24H20F3N5O4S2
Molecular Weight563.58 g/mol
Exact Mass563.09
IUPAC Name2-[[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESO=C(O)CNc1cccc(C(NCc2ccc(-c3nc(C(F)(F)F)cs3)cc2)S(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C24H20F3N5O4S2/c25-24(26,27)18-14-37-22(32-18)16-9-7-15(8-10-16)12-30-23(38(35,36)20-6-1-2-11-28-20)17-4-3-5-19(31-17)29-13-21(33)34/h1-11,14,23,30H,12-13H2,(H,29,31)(H,33,34)
InChIKeyXPHUJNIYUDKQNX-UHFFFAOYSA-N
XLogP4.38
TPSA134.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.58
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-4-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 66717306
ethyl 2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetate
CID 86651788
2-[[6-[[(4-pyridin-2-ylphenyl)methylamino]-pyridin-3-ylsulfonylmethyl]-2-pyridinyl]amino]acetic acid
CID 51038683
2-[[6-[2-[4-(5-chloro-1,3-thiazol-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid
CID 66717452
2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
CID 118689860
2-[[6-[2-[4-(2,2-dimethylpropyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid
CID 70815684
2-[[6-[1-amino-2-[4-(2-ethoxy-4-pyridinyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
CID 118689925
2-[[6-[2-[4-(2-ethoxy-4-pyridinyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid
CID 118689965
2-[[6-[2-[4-(2-methylbutan-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid
CID 70815596
2-[[6-[2-[4-(3-but-1-enylphenyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid
CID 140704202
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-(trifluoromethyl)-2-pyridinyl]amino]acetic acid
CID 51063993

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 66717235) is 2-[[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid is O=C(O)CNc1cccc(C(NCc2ccc(-c3nc(C(F)(F)F)cs3)cc2)S(=O)(=O)c2ccccn2)n1.
What is the InChIKey of 2-[[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is XPHUJNIYUDKQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O4S2/c25-24(26,27)18-14-37-22(32-18)16-9-7-15(8-10-16)12-30-23(38(35,36)20-6-1-2-11-28-20)17-4-3-5-19(31-17)29-13-21(33)34/h1-11,14,23,30H,12-13H2,(H,29,31)(H,33,34).
What are the key properties of 2-[[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 563.58 g/mol, XLogP of 4.38, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 66717235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).