2-[[4-[[1-[[5-(2,4-difluorophenyl)-2-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]ethanesulfonic acid

C26H29F2N3O5S — CID 146224668

IUPAC2-[[4-[[1-[[5-(2,4-difluorophenyl)-2-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]ethanesulfonic acid
SMILESCCC(C)C(COc1ccc(-c2ccc(F)cc2F)cn1)Nc1ccc(C(=O)NCCS(=O)(=O)O)cc1
InChIInChI=1S/C26H29F2N3O5S/c1-3-17(2)24(31-21-8-4-18(5-9-21)26(32)29-12-13-37(33,34)35)16-36-25-11-6-19(15-30-25)22-10-7-20(27)14-23(22)28/h4-11,14-15,17,24,31H,3,12-13,16H2,1-2H3,(H,29,32)(H,33,34,35)
InChIKeyPCJPOTIVCWNCJP-UHFFFAOYSA-N
MW533.60 g/mol
LogP4.55
Rot. Bonds12

About 2-[[4-[[1-[[5-(2,4-difluorophenyl)-2-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]ethanesulfonic acid

2-[[4-[[1-[[5-(2,4-difluorophenyl)-2-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]ethanesulfonic acid (PubChem CID 146224668) has the molecular formula C26H29F2N3O5S and a molecular weight of 533.60 g/mol. Its IUPAC name is 2-[[4-[[1-[[5-(2,4-difluorophenyl)-2-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[[1-[[5-(2,4-difluorophenyl)-2-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]ethanesulfonic acid
PubChem CID146224668
Molecular FormulaC26H29F2N3O5S
Molecular Weight533.60 g/mol
Exact Mass533.18
IUPAC Name2-[[4-[[1-[[5-(2,4-difluorophenyl)-2-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]ethanesulfonic acid
SMILESCCC(C)C(COc1ccc(-c2ccc(F)cc2F)cn1)Nc1ccc(C(=O)NCCS(=O)(=O)O)cc1
InChIInChI=1S/C26H29F2N3O5S/c1-3-17(2)24(31-21-8-4-18(5-9-21)26(32)29-12-13-37(33,34)35)16-36-25-11-6-19(15-30-25)22-10-7-20(27)14-23(22)28/h4-11,14-15,17,24,31H,3,12-13,16H2,1-2H3,(H,29,32)(H,33,34,35)
InChIKeyPCJPOTIVCWNCJP-UHFFFAOYSA-N
XLogP4.55
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[4-[[1-[[5-(2,4-difluorophenyl)-2-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[1-[[5-(2,4-difluorophenyl)-2-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[[1-[[5-(2,4-difluorophenyl)-2-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]ethanesulfonic acid (CID 146224668) is 2-[[4-[[1-[[5-(2,4-difluorophenyl)-2-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[[1-[[5-(2,4-difluorophenyl)-2-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[[1-[[5-(2,4-difluorophenyl)-2-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]ethanesulfonic acid is CCC(C)C(COc1ccc(-c2ccc(F)cc2F)cn1)Nc1ccc(C(=O)NCCS(=O)(=O)O)cc1.
What is the InChIKey of 2-[[4-[[1-[[5-(2,4-difluorophenyl)-2-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]ethanesulfonic acid?
The InChIKey is PCJPOTIVCWNCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O5S/c1-3-17(2)24(31-21-8-4-18(5-9-21)26(32)29-12-13-37(33,34)35)16-36-25-11-6-19(15-30-25)22-10-7-20(27)14-23(22)28/h4-11,14-15,17,24,31H,3,12-13,16H2,1-2H3,(H,29,32)(H,33,34,35).
What are the key properties of 2-[[4-[[1-[[5-(2,4-difluorophenyl)-2-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]ethanesulfonic acid?
2-[[4-[[1-[[5-(2,4-difluorophenyl)-2-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]ethanesulfonic acid has a molecular weight of 533.60 g/mol, XLogP of 4.55, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[1-[[5-(2,4-difluorophenyl)-2-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 146224668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).