N-cyclohexyl-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-methylacetamide

C20H22FN5O2S — CID 46337759

IUPACN-cyclohexyl-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-methylacetamide
SMILESCN(C(=O)CSc1nc(-c2ccccc2F)nc2cc(=O)[nH]n12)C1CCCCC1
InChIInChI=1S/C20H22FN5O2S/c1-25(13-7-3-2-4-8-13)18(28)12-29-20-23-19(14-9-5-6-10-15(14)21)22-16-11-17(27)24-26(16)20/h5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,24,27)
InChIKeyFNJBXFJIIJQGJE-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.11
Rot. Bonds5

About N-cyclohexyl-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-methylacetamide

N-cyclohexyl-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-methylacetamide (PubChem CID 46337759) has the molecular formula C20H22FN5O2S and a molecular weight of 415.49 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-methylacetamide
PubChem CID46337759
Molecular FormulaC20H22FN5O2S
Molecular Weight415.49 g/mol
Exact Mass415.15
IUPAC NameN-cyclohexyl-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-methylacetamide
SMILESCN(C(=O)CSc1nc(-c2ccccc2F)nc2cc(=O)[nH]n12)C1CCCCC1
InChIInChI=1S/C20H22FN5O2S/c1-25(13-7-3-2-4-8-13)18(28)12-29-20-23-19(14-9-5-6-10-15(14)21)22-16-11-17(27)24-26(16)20/h5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,24,27)
InChIKeyFNJBXFJIIJQGJE-UHFFFAOYSA-N
XLogP3.11
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-cyclohexyl-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-methylacetamide (CID 46337759) is N-cyclohexyl-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-methylacetamide is CN(C(=O)CSc1nc(-c2ccccc2F)nc2cc(=O)[nH]n12)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-methylacetamide?
The InChIKey is FNJBXFJIIJQGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2S/c1-25(13-7-3-2-4-8-13)18(28)12-29-20-23-19(14-9-5-6-10-15(14)21)22-16-11-17(27)24-26(16)20/h5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,24,27).
What are the key properties of N-cyclohexyl-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-methylacetamide?
N-cyclohexyl-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-methylacetamide has a molecular weight of 415.49 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 46337759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).