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

C23H16F5N9O — CID 86267314

IUPAC3-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole
SMILESFc1ccccc1Cn1nc(-c2ncc(F)c(N3CCn4c(nnc4C(F)(F)F)C3)n2)cc1-c1ccon1
InChIInChI=1S/C23H16F5N9O/c24-14-4-2-1-3-13(14)11-37-18(16-5-8-38-34-16)9-17(33-37)20-29-10-15(25)21(30-20)35-6-7-36-19(12-35)31-32-22(36)23(26,27)28/h1-5,8-10H,6-7,11-12H2
InChIKeyFNIMBKXHSOKKOI-UHFFFAOYSA-N
MW529.43 g/mol
LogP3.95
Rot. Bonds5

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

3-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole (PubChem CID 86267314) has the molecular formula C23H16F5N9O and a molecular weight of 529.43 g/mol. Its IUPAC name is 3-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole
PubChem CID86267314
Molecular FormulaC23H16F5N9O
Molecular Weight529.43 g/mol
Exact Mass529.14
IUPAC Name3-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole
SMILESFc1ccccc1Cn1nc(-c2ncc(F)c(N3CCn4c(nnc4C(F)(F)F)C3)n2)cc1-c1ccon1
InChIInChI=1S/C23H16F5N9O/c24-14-4-2-1-3-13(14)11-37-18(16-5-8-38-34-16)9-17(33-37)20-29-10-15(25)21(30-20)35-6-7-36-19(12-35)31-32-22(36)23(26,27)28/h1-5,8-10H,6-7,11-12H2
InChIKeyFNIMBKXHSOKKOI-UHFFFAOYSA-N
XLogP3.95
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.43
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole?
The IUPAC name of 3-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole (CID 86267314) is 3-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole.
What is the SMILES notation for 3-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole?
The canonical SMILES for 3-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole is Fc1ccccc1Cn1nc(-c2ncc(F)c(N3CCn4c(nnc4C(F)(F)F)C3)n2)cc1-c1ccon1.
What is the InChIKey of 3-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole?
The InChIKey is FNIMBKXHSOKKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F5N9O/c24-14-4-2-1-3-13(14)11-37-18(16-5-8-38-34-16)9-17(33-37)20-29-10-15(25)21(30-20)35-6-7-36-19(12-35)31-32-22(36)23(26,27)28/h1-5,8-10H,6-7,11-12H2.
What are the key properties of 3-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole?
3-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole has a molecular weight of 529.43 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole is sourced from PubChem (CID 86267314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).