2-[8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(4-fluorophenyl)acetamide

C20H23FN6O2 — CID 94215734

IUPAC2-[8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(4-fluorophenyl)acetamide
SMILESC[C@H]1C[C@H](C)CN(c2nccn3c(=O)n(CC(=O)Nc4ccc(F)cc4)nc23)C1
InChIInChI=1S/C20H23FN6O2/c1-13-9-14(2)11-25(10-13)18-19-24-27(20(29)26(19)8-7-22-18)12-17(28)23-16-5-3-15(21)4-6-16/h3-8,13-14H,9-12H2,1-2H3,(H,23,28)/t13-,14-/m0/s1
InChIKeyZFLDPNVXDMZROP-KBPBESRZSA-N
MW398.44 g/mol
LogP2.15
Rot. Bonds4

About 2-[8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(4-fluorophenyl)acetamide

2-[8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 94215734) has the molecular formula C20H23FN6O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(4-fluorophenyl)acetamide
PubChem CID94215734
Molecular FormulaC20H23FN6O2
Molecular Weight398.44 g/mol
Exact Mass398.19
IUPAC Name2-[8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(4-fluorophenyl)acetamide
SMILESC[C@H]1C[C@H](C)CN(c2nccn3c(=O)n(CC(=O)Nc4ccc(F)cc4)nc23)C1
InChIInChI=1S/C20H23FN6O2/c1-13-9-14(2)11-25(10-13)18-19-24-27(20(29)26(19)8-7-22-18)12-17(28)23-16-5-3-15(21)4-6-16/h3-8,13-14H,9-12H2,1-2H3,(H,23,28)/t13-,14-/m0/s1
InChIKeyZFLDPNVXDMZROP-KBPBESRZSA-N
XLogP2.15
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(4-methylphenyl)acetamide
CID 95095023
N-(3-chloro-4-methylphenyl)-2-[8-[(3S)-3-methylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 94215719
N-(2,4-dimethylphenyl)-2-[8-[(3S)-3-methylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 94215702
N-(3-chloro-4-fluorophenyl)-2-[8-[4-(2-methylphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 53142562
N-(2,4-difluorophenyl)-2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 53142388
2-[3-oxo-8-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53142512
N-(2-ethylphenyl)-2-[3-oxo-8-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 53142493
2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(4-fluorophenyl)acetamide
CID 53334425
N-(3-chloro-4-methylphenyl)-2-[8-(3-fluorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 53141844
methyl 4-[[2-[11-(4-fluorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]acetyl]amino]benzoate
CID 45499883
2-[11-(azepan-1-yl)-5-oxo-10-thia-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl]-N-(4-fluorophenyl)acetamide
CID 171146033
2-(8-morpholin-4-yl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 95919911

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(4-fluorophenyl)acetamide (CID 94215734) is 2-[8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(4-fluorophenyl)acetamide is C[C@H]1C[C@H](C)CN(c2nccn3c(=O)n(CC(=O)Nc4ccc(F)cc4)nc23)C1.
What is the InChIKey of 2-[8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is ZFLDPNVXDMZROP-KBPBESRZSA-N. The full InChI is InChI=1S/C20H23FN6O2/c1-13-9-14(2)11-25(10-13)18-19-24-27(20(29)26(19)8-7-22-18)12-17(28)23-16-5-3-15(21)4-6-16/h3-8,13-14H,9-12H2,1-2H3,(H,23,28)/t13-,14-/m0/s1.
What are the key properties of 2-[8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(4-fluorophenyl)acetamide?
2-[8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 398.44 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 94215734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).