7-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

C21H17F5N8O — CID 118971847

IUPAC7-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCOc1cc(-c2ncc(F)c(N3CCn4c(nnc4C(F)(F)F)C3)n2)nn1Cc1ccccc1F
InChIInChI=1S/C21H17F5N8O/c1-35-17-8-15(31-34(17)10-12-4-2-3-5-13(12)22)18-27-9-14(23)19(28-18)32-6-7-33-16(11-32)29-30-20(33)21(24,25)26/h2-5,8-9H,6-7,10-11H2,1H3
InChIKeyFKBBWYDEAMNWQU-UHFFFAOYSA-N
MW492.41 g/mol
LogP3.31
Rot. Bonds5

About 7-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

7-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 118971847) has the molecular formula C21H17F5N8O and a molecular weight of 492.41 g/mol. Its IUPAC name is 7-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name7-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID118971847
Molecular FormulaC21H17F5N8O
Molecular Weight492.41 g/mol
Exact Mass492.14
IUPAC Name7-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCOc1cc(-c2ncc(F)c(N3CCn4c(nnc4C(F)(F)F)C3)n2)nn1Cc1ccccc1F
InChIInChI=1S/C21H17F5N8O/c1-35-17-8-15(31-34(17)10-12-4-2-3-5-13(12)22)18-27-9-14(23)19(28-18)32-6-7-33-16(11-32)29-30-20(33)21(24,25)26/h2-5,8-9H,6-7,10-11H2,1H3
InChIKeyFKBBWYDEAMNWQU-UHFFFAOYSA-N
XLogP3.31
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 7-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 118971847) is 7-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 7-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 7-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is COc1cc(-c2ncc(F)c(N3CCn4c(nnc4C(F)(F)F)C3)n2)nn1Cc1ccccc1F.
What is the InChIKey of 7-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is FKBBWYDEAMNWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N8O/c1-35-17-8-15(31-34(17)10-12-4-2-3-5-13(12)22)18-27-9-14(23)19(28-18)32-6-7-33-16(11-32)29-30-20(33)21(24,25)26/h2-5,8-9H,6-7,10-11H2,1H3.
What are the key properties of 7-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
7-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 492.41 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 118971847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).