3-methyl-5-[(1R,5S)-8-[[8-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-thiadiazole

C20H23F3N6OS — CID 160886211

IUPAC3-methyl-5-[(1R,5S)-8-[[8-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-thiadiazole
SMILESCc1nsc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3c(O[C@H](C)C(F)(F)F)cccn3n2)n1
InChIInChI=1S/C20H23F3N6OS/c1-11(20(21,22)23)30-16-4-3-7-29-18(16)25-17(26-29)8-15-13-5-6-14(15)10-28(9-13)19-24-12(2)27-31-19/h3-4,7,11,13-15H,5-6,8-10H2,1-2H3/t11-,13-,14+,15?/m1/s1
InChIKeySXXCLNQSLSYHSF-SQPSOYEMSA-N
MW452.51 g/mol
LogP3.92
Rot. Bonds5

About 3-methyl-5-[(1R,5S)-8-[[8-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-thiadiazole

3-methyl-5-[(1R,5S)-8-[[8-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-thiadiazole (PubChem CID 160886211) has the molecular formula C20H23F3N6OS and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-methyl-5-[(1R,5S)-8-[[8-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-methyl-5-[(1R,5S)-8-[[8-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-thiadiazole
PubChem CID160886211
Molecular FormulaC20H23F3N6OS
Molecular Weight452.51 g/mol
Exact Mass452.16
IUPAC Name3-methyl-5-[(1R,5S)-8-[[8-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-thiadiazole
SMILESCc1nsc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3c(O[C@H](C)C(F)(F)F)cccn3n2)n1
InChIInChI=1S/C20H23F3N6OS/c1-11(20(21,22)23)30-16-4-3-7-29-18(16)25-17(26-29)8-15-13-5-6-14(15)10-28(9-13)19-24-12(2)27-31-19/h3-4,7,11,13-15H,5-6,8-10H2,1-2H3/t11-,13-,14+,15?/m1/s1
InChIKeySXXCLNQSLSYHSF-SQPSOYEMSA-N
XLogP3.92
TPSA68.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(1R,5S)-8-[[8-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-methyl-5-[(1R,5S)-8-[[8-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-thiadiazole (CID 160886211) is 3-methyl-5-[(1R,5S)-8-[[8-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-methyl-5-[(1R,5S)-8-[[8-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-methyl-5-[(1R,5S)-8-[[8-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-thiadiazole is Cc1nsc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3c(O[C@H](C)C(F)(F)F)cccn3n2)n1.
What is the InChIKey of 3-methyl-5-[(1R,5S)-8-[[8-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-thiadiazole?
The InChIKey is SXXCLNQSLSYHSF-SQPSOYEMSA-N. The full InChI is InChI=1S/C20H23F3N6OS/c1-11(20(21,22)23)30-16-4-3-7-29-18(16)25-17(26-29)8-15-13-5-6-14(15)10-28(9-13)19-24-12(2)27-31-19/h3-4,7,11,13-15H,5-6,8-10H2,1-2H3/t11-,13-,14+,15?/m1/s1.
What are the key properties of 3-methyl-5-[(1R,5S)-8-[[8-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-thiadiazole?
3-methyl-5-[(1R,5S)-8-[[8-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-thiadiazole has a molecular weight of 452.51 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(1R,5S)-8-[[8-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 160886211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).