3-[4-[6-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyphenyl]propanoic acid

C22H19F3N6O3S — CID 90961192

IUPAC3-[4-[6-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyphenyl]propanoic acid
SMILESCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(Oc3ccc(CCC(=O)O)cc3)nc2s1
InChIInChI=1S/C22H19F3N6O3S/c1-12-10-15-18(30-8-9-31-16(11-30)28-29-20(31)22(23,24)25)26-21(27-19(15)35-12)34-14-5-2-13(3-6-14)4-7-17(32)33/h2-3,5-6,10H,4,7-9,11H2,1H3,(H,32,33)
InChIKeyGGTRVOWTWSHUDW-UHFFFAOYSA-N
MW504.49 g/mol
LogP4.44
Rot. Bonds6

About 3-[4-[6-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyphenyl]propanoic acid

3-[4-[6-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyphenyl]propanoic acid (PubChem CID 90961192) has the molecular formula C22H19F3N6O3S and a molecular weight of 504.49 g/mol. Its IUPAC name is 3-[4-[6-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[6-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyphenyl]propanoic acid
PubChem CID90961192
Molecular FormulaC22H19F3N6O3S
Molecular Weight504.49 g/mol
Exact Mass504.12
IUPAC Name3-[4-[6-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyphenyl]propanoic acid
SMILESCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(Oc3ccc(CCC(=O)O)cc3)nc2s1
InChIInChI=1S/C22H19F3N6O3S/c1-12-10-15-18(30-8-9-31-16(11-30)28-29-20(31)22(23,24)25)26-21(27-19(15)35-12)34-14-5-2-13(3-6-14)4-7-17(32)33/h2-3,5-6,10H,4,7-9,11H2,1H3,(H,32,33)
InChIKeyGGTRVOWTWSHUDW-UHFFFAOYSA-N
XLogP4.44
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[4-[6-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyphenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyphenyl]propanoic acid?
The IUPAC name of 3-[4-[6-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyphenyl]propanoic acid (CID 90961192) is 3-[4-[6-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[6-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyphenyl]propanoic acid?
The canonical SMILES for 3-[4-[6-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyphenyl]propanoic acid is Cc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(Oc3ccc(CCC(=O)O)cc3)nc2s1.
What is the InChIKey of 3-[4-[6-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyphenyl]propanoic acid?
The InChIKey is GGTRVOWTWSHUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O3S/c1-12-10-15-18(30-8-9-31-16(11-30)28-29-20(31)22(23,24)25)26-21(27-19(15)35-12)34-14-5-2-13(3-6-14)4-7-17(32)33/h2-3,5-6,10H,4,7-9,11H2,1H3,(H,32,33).
What are the key properties of 3-[4-[6-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyphenyl]propanoic acid?
3-[4-[6-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyphenyl]propanoic acid has a molecular weight of 504.49 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 90961192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).