[4-amino-7-[[2-[ethyl(2-methylpropyl)amino]-2-oxoacetyl]amino]pyrazolo[4,5-c]pyridin-1-yl] thiohypofluorite

C14H19FN6O2S — CID 169114519

IUPAC[4-amino-7-[[2-[ethyl(2-methylpropyl)amino]-2-oxoacetyl]amino]pyrazolo[4,5-c]pyridin-1-yl] thiohypofluorite
SMILESCCN(CC(C)C)C(=O)C(=O)Nc1cnc(N)c2cnn(SF)c12
InChIInChI=1S/C14H19FN6O2S/c1-4-20(7-8(2)3)14(23)13(22)19-10-6-17-12(16)9-5-18-21(24-15)11(9)10/h5-6,8H,4,7H2,1-3H3,(H2,16,17)(H,19,22)
InChIKeyBBMGJQUYVYNJAH-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.84
Rot. Bonds5

About [4-amino-7-[[2-[ethyl(2-methylpropyl)amino]-2-oxoacetyl]amino]pyrazolo[4,5-c]pyridin-1-yl] thiohypofluorite

[4-amino-7-[[2-[ethyl(2-methylpropyl)amino]-2-oxoacetyl]amino]pyrazolo[4,5-c]pyridin-1-yl] thiohypofluorite (PubChem CID 169114519) has the molecular formula C14H19FN6O2S and a molecular weight of 354.41 g/mol. Its IUPAC name is [4-amino-7-[[2-[ethyl(2-methylpropyl)amino]-2-oxoacetyl]amino]pyrazolo[4,5-c]pyridin-1-yl] thiohypofluorite.

Molecular Properties

Compound Name[4-amino-7-[[2-[ethyl(2-methylpropyl)amino]-2-oxoacetyl]amino]pyrazolo[4,5-c]pyridin-1-yl] thiohypofluorite
PubChem CID169114519
Molecular FormulaC14H19FN6O2S
Molecular Weight354.41 g/mol
Exact Mass354.13
IUPAC Name[4-amino-7-[[2-[ethyl(2-methylpropyl)amino]-2-oxoacetyl]amino]pyrazolo[4,5-c]pyridin-1-yl] thiohypofluorite
SMILESCCN(CC(C)C)C(=O)C(=O)Nc1cnc(N)c2cnn(SF)c12
InChIInChI=1S/C14H19FN6O2S/c1-4-20(7-8(2)3)14(23)13(22)19-10-6-17-12(16)9-5-18-21(24-15)11(9)10/h5-6,8H,4,7H2,1-3H3,(H2,16,17)(H,19,22)
InChIKeyBBMGJQUYVYNJAH-UHFFFAOYSA-N
XLogP1.84
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-amino-7-[[2-[ethyl(2-methylpropyl)amino]-2-oxoacetyl]amino]pyrazolo[4,5-c]pyridin-1-yl] thiohypofluorite?
The IUPAC name of [4-amino-7-[[2-[ethyl(2-methylpropyl)amino]-2-oxoacetyl]amino]pyrazolo[4,5-c]pyridin-1-yl] thiohypofluorite (CID 169114519) is [4-amino-7-[[2-[ethyl(2-methylpropyl)amino]-2-oxoacetyl]amino]pyrazolo[4,5-c]pyridin-1-yl] thiohypofluorite.
What is the SMILES notation for [4-amino-7-[[2-[ethyl(2-methylpropyl)amino]-2-oxoacetyl]amino]pyrazolo[4,5-c]pyridin-1-yl] thiohypofluorite?
The canonical SMILES for [4-amino-7-[[2-[ethyl(2-methylpropyl)amino]-2-oxoacetyl]amino]pyrazolo[4,5-c]pyridin-1-yl] thiohypofluorite is CCN(CC(C)C)C(=O)C(=O)Nc1cnc(N)c2cnn(SF)c12.
What is the InChIKey of [4-amino-7-[[2-[ethyl(2-methylpropyl)amino]-2-oxoacetyl]amino]pyrazolo[4,5-c]pyridin-1-yl] thiohypofluorite?
The InChIKey is BBMGJQUYVYNJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN6O2S/c1-4-20(7-8(2)3)14(23)13(22)19-10-6-17-12(16)9-5-18-21(24-15)11(9)10/h5-6,8H,4,7H2,1-3H3,(H2,16,17)(H,19,22).
What are the key properties of [4-amino-7-[[2-[ethyl(2-methylpropyl)amino]-2-oxoacetyl]amino]pyrazolo[4,5-c]pyridin-1-yl] thiohypofluorite?
[4-amino-7-[[2-[ethyl(2-methylpropyl)amino]-2-oxoacetyl]amino]pyrazolo[4,5-c]pyridin-1-yl] thiohypofluorite has a molecular weight of 354.41 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-7-[[2-[ethyl(2-methylpropyl)amino]-2-oxoacetyl]amino]pyrazolo[4,5-c]pyridin-1-yl] thiohypofluorite is sourced from PubChem (CID 169114519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).