2-[[6-[[[4-[butyl(2,2,2-trifluoroethyl)amino]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

C26H30F3N5O4S — CID 51035069

About 2-[[6-[[[4-[butyl(2,2,2-trifluoroethyl)amino]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

2-[[6-[[[4-[butyl(2,2,2-trifluoroethyl)amino]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 51035069) has the molecular formula C26H30F3N5O4S and a molecular weight of 565.62 g/mol. Its IUPAC name is 2-[[6-[[[4-[butyl(2,2,2-trifluoroethyl)amino]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[[[4-[butyl(2,2,2-trifluoroethyl)amino]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
• PubChem CID: 51035069
• Molecular Formula: C26H30F3N5O4S
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.20
• IUPAC Name: 2-[[6-[[[4-[butyl(2,2,2-trifluoroethyl)amino]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
• SMILES: CCCCN(CC(F)(F)F)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccccn2)cc1
• InChI: InChI=1S/C26H30F3N5O4S/c1-2-3-15-33(19-26(27,28)29)22-12-10-20(11-13-22)17-34(39(37,38)24-9-4-5-14-30-24)18-21-7-6-8-23(32-21)31-16-25(35)36/h4-14H,2-3,15-19H2,1H3,(H,31,32)(H,35,36)
• InChIKey: UVEABQOLRXRFIZ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 115.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[4-[butyl(2,2,2-trifluoroethyl)amino]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?

The IUPAC name of 2-[[6-[[[4-[butyl(2,2,2-trifluoroethyl)amino]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 51035069) is 2-[[6-[[[4-[butyl(2,2,2-trifluoroethyl)amino]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.

What is the SMILES notation for 2-[[6-[[[4-[butyl(2,2,2-trifluoroethyl)amino]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?

The canonical SMILES for 2-[[6-[[[4-[butyl(2,2,2-trifluoroethyl)amino]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is CCCCN(CC(F)(F)F)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccccn2)cc1.

What is the InChIKey of 2-[[6-[[[4-[butyl(2,2,2-trifluoroethyl)amino]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?

The InChIKey is UVEABQOLRXRFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O4S/c1-2-3-15-33(19-26(27,28)29)22-12-10-20(11-13-22)17-34(39(37,38)24-9-4-5-14-30-24)18-21-7-6-8-23(32-21)31-16-25(35)36/h4-14H,2-3,15-19H2,1H3,(H,31,32)(H,35,36).

What are the key properties of 2-[[6-[[[4-[butyl(2,2,2-trifluoroethyl)amino]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?

2-[[6-[[[4-[butyl(2,2,2-trifluoroethyl)amino]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 565.62 g/mol, XLogP of 4.53, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[[4-[butyl(2,2,2-trifluoroethyl)amino]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 51035069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).