[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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Related Compounds

(R)-N1-(4-Amino-1H-pyrazolo[4,3-c]pyridin-7-yl)-N2-methyl-N2-(1-(4-(trifluoromethyl)phenyl)ethyl)oxalamide
CID 169111191
N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2S,5R)-5-methyl-2-phenyl-4-propan-2-ylpiperazin-1-yl]-2-oxoacetamide
CID 169115153
N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2S,5R)-5-methyl-4-(2-methylpropanoyl)-2-phenylpiperazin-1-yl]-2-oxoacetamide
CID 169115226
2-[(2S,5R)-4-acetyl-5-methyl-2-phenylpiperazin-1-yl]-N-(7-amino-1-methylpyrazolo[5,4-c]pyridin-4-yl)-2-oxoacetamide
CID 169115611
N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetamide
CID 169115690
N-(7-amino-1-methylpyrazolo[5,4-c]pyridin-4-yl)-2-[(2S,5R)-5-methyl-4-(2-methylpropanoyl)-2-phenylpiperazin-1-yl]-2-oxoacetamide
CID 169115703
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-oxopiperazine-1-carboxamide
CID 53524375
2-[acetyl(methyl)amino]-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]acetamide
CID 134420510
N-(7-amino-1-methylpyrazolo[5,4-c]pyridin-4-yl)-N'-methyl-N'-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]oxamide
CID 169110951
N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-benzyl-N'-[(5-fluoro-3-methyl-2-pyridinyl)methyl]oxamide
CID 169110991
N-(4-amino-2-iodophosphanylpyrazolo[4,3-c]pyridin-7-yl)-N'-[(4-fluoro-2-methylphenyl)methyl]-N'-(2-methylpropyl)oxamide
CID 169111007
N-(7-amino-1-methylpyrazolo[5,4-c]pyridin-4-yl)-N'-methyl-N'-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]oxamide
CID 169111034

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).