2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(pyridin-3-ylmethyl)acetamide

C19H15FN6O2S — CID 135656090

IUPAC2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1)NCc1cccnc1
InChIInChI=1S/C19H15FN6O2S/c20-14-5-3-13(4-6-14)15-10-23-26-17(15)24-18(25-19(26)28)29-11-16(27)22-9-12-2-1-7-21-8-12/h1-8,10H,9,11H2,(H,22,27)(H,24,25,28)
InChIKeyXWGKWERINJGIEU-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.03
Rot. Bonds6

About 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(pyridin-3-ylmethyl)acetamide

2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 135656090) has the molecular formula C19H15FN6O2S and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID135656090
Molecular FormulaC19H15FN6O2S
Molecular Weight410.43 g/mol
Exact Mass410.10
IUPAC Name2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1)NCc1cccnc1
InChIInChI=1S/C19H15FN6O2S/c20-14-5-3-13(4-6-14)15-10-23-26-17(15)24-18(25-19(26)28)29-11-16(27)22-9-12-2-1-7-21-8-12/h1-8,10H,9,11H2,(H,22,27)(H,24,25,28)
InChIKeyXWGKWERINJGIEU-UHFFFAOYSA-N
XLogP2.03
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 2503775
6-[(3-Fluorophenyl)methylsulfanyl]-1-methyl-5-pyridin-2-ylpyrazolo[5,4-d]pyrimidin-4-one
CID 132259279
N-[(2-Fluorophenyl)methyl]-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 4063711
N-[(2-Fluorophenyl)methyl]-3-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)propanamide
CID 16016778
1-[5-[(4-Fluorophenyl)methylamino]-3-pyridin-3-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 68230038
N-[(4-Fluorophenyl)methyl]-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 4058990
N-[(4-Fluorophenyl)methyl]-3-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)propanamide
CID 6625549
N-(2-(5-(2-fluorobenzyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-2-(pyrimidin-2-ylthio)acetamide
CID 44040563
2-((6-(1H-pyrazol-1-yl)pyridazin-3-yl)thio)-N-(4-fluorobenzyl)acetamide
CID 56766213
N-(4-fluorobenzyl)-2-((7-methyl-4-oxo-8-phenyl-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl)thio)acetamide
CID 135954235
3-sulfanyl-N-[1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propanamide
CID 177681310
8-pyridin-4-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 135789632

Frequently Asked Questions

What is the IUPAC name of 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(pyridin-3-ylmethyl)acetamide (CID 135656090) is 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(pyridin-3-ylmethyl)acetamide is O=C(CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1)NCc1cccnc1.
What is the InChIKey of 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is XWGKWERINJGIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN6O2S/c20-14-5-3-13(4-6-14)15-10-23-26-17(15)24-18(25-19(26)28)29-11-16(27)22-9-12-2-1-7-21-8-12/h1-8,10H,9,11H2,(H,22,27)(H,24,25,28).
What are the key properties of 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(pyridin-3-ylmethyl)acetamide?
2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 410.43 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 135656090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).