3-methyl-5-[(1R,5S)-8-[[8-[(2S)-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-thiazole

C21H24F3N5OS — CID 161353120

IUPAC3-methyl-5-[(1R,5S)-8-[[8-[(2S)-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-thiazole
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3c(O[C@@H](C)C(F)(F)F)cccn3n2)sn1
InChIInChI=1S/C21H24F3N5OS/c1-12-8-19(31-27-12)28-10-14-5-6-15(11-28)16(14)9-18-25-20-17(4-3-7-29(20)26-18)30-13(2)21(22,23)24/h3-4,7-8,13-16H,5-6,9-11H2,1-2H3/t13-,14-,15+,16?/m0/s1
InChIKeyDNNPSXKASVFFGG-LSVZVQIISA-N
MW451.52 g/mol
LogP4.53
Rot. Bonds5

About 3-methyl-5-[(1R,5S)-8-[[8-[(2S)-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-thiazole

3-methyl-5-[(1R,5S)-8-[[8-[(2S)-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-thiazole (PubChem CID 161353120) has the molecular formula C21H24F3N5OS and a molecular weight of 451.52 g/mol. Its IUPAC name is 3-methyl-5-[(1R,5S)-8-[[8-[(2S)-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-thiazole.

Molecular Properties

Compound Name3-methyl-5-[(1R,5S)-8-[[8-[(2S)-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-thiazole
PubChem CID161353120
Molecular FormulaC21H24F3N5OS
Molecular Weight451.52 g/mol
Exact Mass451.17
IUPAC Name3-methyl-5-[(1R,5S)-8-[[8-[(2S)-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-thiazole
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3c(O[C@@H](C)C(F)(F)F)cccn3n2)sn1
InChIInChI=1S/C21H24F3N5OS/c1-12-8-19(31-27-12)28-10-14-5-6-15(11-28)16(14)9-18-25-20-17(4-3-7-29(20)26-18)30-13(2)21(22,23)24/h3-4,7-8,13-16H,5-6,9-11H2,1-2H3/t13-,14-,15+,16?/m0/s1
InChIKeyDNNPSXKASVFFGG-LSVZVQIISA-N
XLogP4.53
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(1R,5S)-8-[[8-[(2S)-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-thiazole?
The IUPAC name of 3-methyl-5-[(1R,5S)-8-[[8-[(2S)-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-thiazole (CID 161353120) is 3-methyl-5-[(1R,5S)-8-[[8-[(2S)-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-thiazole.
What is the SMILES notation for 3-methyl-5-[(1R,5S)-8-[[8-[(2S)-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-thiazole?
The canonical SMILES for 3-methyl-5-[(1R,5S)-8-[[8-[(2S)-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-thiazole is Cc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3c(O[C@@H](C)C(F)(F)F)cccn3n2)sn1.
What is the InChIKey of 3-methyl-5-[(1R,5S)-8-[[8-[(2S)-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-thiazole?
The InChIKey is DNNPSXKASVFFGG-LSVZVQIISA-N. The full InChI is InChI=1S/C21H24F3N5OS/c1-12-8-19(31-27-12)28-10-14-5-6-15(11-28)16(14)9-18-25-20-17(4-3-7-29(20)26-18)30-13(2)21(22,23)24/h3-4,7-8,13-16H,5-6,9-11H2,1-2H3/t13-,14-,15+,16?/m0/s1.
What are the key properties of 3-methyl-5-[(1R,5S)-8-[[8-[(2S)-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-thiazole?
3-methyl-5-[(1R,5S)-8-[[8-[(2S)-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-thiazole has a molecular weight of 451.52 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(1R,5S)-8-[[8-[(2S)-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-thiazole is sourced from PubChem (CID 161353120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).