[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-propan-2-ylamino] acetate

C26H28N6O4S — CID 155385160

IUPAC[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-propan-2-ylamino] acetate
SMILESCC(=O)ON(c1cccc(C(N)(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1)C(C)C
InChIInChI=1S/C26H28N6O4S/c1-19(2)32(36-20(3)33)25-9-4-8-24(30-25)26(27,37(34,35)23-7-5-14-28-18-23)17-21-10-12-22(13-11-21)31-16-6-15-29-31/h4-16,18-19H,17,27H2,1-3H3
InChIKeyNKCHODIGRPKQCF-UHFFFAOYSA-N
MW520.62 g/mol
LogP3.18
Rot. Bonds9

About [[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-propan-2-ylamino] acetate

[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-propan-2-ylamino] acetate (PubChem CID 155385160) has the molecular formula C26H28N6O4S and a molecular weight of 520.62 g/mol. Its IUPAC name is [[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-propan-2-ylamino] acetate.

Molecular Properties

Compound Name[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-propan-2-ylamino] acetate
PubChem CID155385160
Molecular FormulaC26H28N6O4S
Molecular Weight520.62 g/mol
Exact Mass520.19
IUPAC Name[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-propan-2-ylamino] acetate
SMILESCC(=O)ON(c1cccc(C(N)(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1)C(C)C
InChIInChI=1S/C26H28N6O4S/c1-19(2)32(36-20(3)33)25-9-4-8-24(30-25)26(27,37(34,35)23-7-5-14-28-18-23)17-21-10-12-22(13-11-21)31-16-6-15-29-31/h4-16,18-19H,17,27H2,1-3H3
InChIKeyNKCHODIGRPKQCF-UHFFFAOYSA-N
XLogP3.18
TPSA133.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-propan-2-ylamino] acetate with MolForge

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Related Compounds

[propan-2-yl-[6-[2-(4-pyrazol-1-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate
CID 122668954
tert-butyl 2-[[6-[1-amino-2-[4-(1-ethylcyclobutyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 123530150
2-[[6-[1-amino-2-[4-(3-methylpentan-3-yl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 70816710
2-[[6-[1-amino-2-(4-pentan-3-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
CID 70815496
propan-2-yl 3-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]propanoate
CID 146834215
2-[[6-[1-amino-2-(4-pyridazin-4-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 66717934
2-[[6-[1-amino-2-[4-(1-butylcyclopropyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
CID 70816458
2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 66717803
2-[[1-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid
CID 66717507
2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid
CID 68649861
bis((4-pyrazol-1-ylphenyl)methanamine);sulfuric acid
CID 163337704
N-methyl-1-(4-pyrazol-1-ylphenyl)-N-(pyridin-3-ylmethyl)methanamine
CID 56883288

Frequently Asked Questions

What is the IUPAC name of [[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-propan-2-ylamino] acetate?
The IUPAC name of [[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-propan-2-ylamino] acetate (CID 155385160) is [[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-propan-2-ylamino] acetate.
What is the SMILES notation for [[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-propan-2-ylamino] acetate?
The canonical SMILES for [[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-propan-2-ylamino] acetate is CC(=O)ON(c1cccc(C(N)(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1)C(C)C.
What is the InChIKey of [[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-propan-2-ylamino] acetate?
The InChIKey is NKCHODIGRPKQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4S/c1-19(2)32(36-20(3)33)25-9-4-8-24(30-25)26(27,37(34,35)23-7-5-14-28-18-23)17-21-10-12-22(13-11-21)31-16-6-15-29-31/h4-16,18-19H,17,27H2,1-3H3.
What are the key properties of [[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-propan-2-ylamino] acetate?
[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-propan-2-ylamino] acetate has a molecular weight of 520.62 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-propan-2-ylamino] acetate is sourced from PubChem (CID 155385160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).