[propan-2-yl-[6-[2-(4-pyrazol-1-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate

C26H28N6O4S — CID 122668954

IUPAC[propan-2-yl-[6-[2-(4-pyrazol-1-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate
SMILESCC(=O)ON(c1cccc(C(Cc2ccc(-n3cccn3)cc2)NS(=O)(=O)c2cccnc2)n1)C(C)C
InChIInChI=1S/C26H28N6O4S/c1-19(2)32(36-20(3)33)26-9-4-8-24(29-26)25(30-37(34,35)23-7-5-14-27-18-23)17-21-10-12-22(13-11-21)31-16-6-15-28-31/h4-16,18-19,25,30H,17H2,1-3H3
InChIKeyMGMBNNPXBAAPEW-UHFFFAOYSA-N
MW520.62 g/mol
LogP3.62
Rot. Bonds10

About [propan-2-yl-[6-[2-(4-pyrazol-1-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate

[propan-2-yl-[6-[2-(4-pyrazol-1-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate (PubChem CID 122668954) has the molecular formula C26H28N6O4S and a molecular weight of 520.62 g/mol. Its IUPAC name is [propan-2-yl-[6-[2-(4-pyrazol-1-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate.

Molecular Properties

Compound Name[propan-2-yl-[6-[2-(4-pyrazol-1-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate
PubChem CID122668954
Molecular FormulaC26H28N6O4S
Molecular Weight520.62 g/mol
Exact Mass520.19
IUPAC Name[propan-2-yl-[6-[2-(4-pyrazol-1-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate
SMILESCC(=O)ON(c1cccc(C(Cc2ccc(-n3cccn3)cc2)NS(=O)(=O)c2cccnc2)n1)C(C)C
InChIInChI=1S/C26H28N6O4S/c1-19(2)32(36-20(3)33)26-9-4-8-24(29-26)25(30-37(34,35)23-7-5-14-27-18-23)17-21-10-12-22(13-11-21)31-16-6-15-28-31/h4-16,18-19,25,30H,17H2,1-3H3
InChIKeyMGMBNNPXBAAPEW-UHFFFAOYSA-N
XLogP3.62
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [propan-2-yl-[6-[2-(4-pyrazol-1-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate?
The IUPAC name of [propan-2-yl-[6-[2-(4-pyrazol-1-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate (CID 122668954) is [propan-2-yl-[6-[2-(4-pyrazol-1-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate.
What is the SMILES notation for [propan-2-yl-[6-[2-(4-pyrazol-1-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate?
The canonical SMILES for [propan-2-yl-[6-[2-(4-pyrazol-1-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate is CC(=O)ON(c1cccc(C(Cc2ccc(-n3cccn3)cc2)NS(=O)(=O)c2cccnc2)n1)C(C)C.
What is the InChIKey of [propan-2-yl-[6-[2-(4-pyrazol-1-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate?
The InChIKey is MGMBNNPXBAAPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4S/c1-19(2)32(36-20(3)33)26-9-4-8-24(29-26)25(30-37(34,35)23-7-5-14-27-18-23)17-21-10-12-22(13-11-21)31-16-6-15-28-31/h4-16,18-19,25,30H,17H2,1-3H3.
What are the key properties of [propan-2-yl-[6-[2-(4-pyrazol-1-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate?
[propan-2-yl-[6-[2-(4-pyrazol-1-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate has a molecular weight of 520.62 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [propan-2-yl-[6-[2-(4-pyrazol-1-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate is sourced from PubChem (CID 122668954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).