3-methyl-5-[(1R,5S)-8-[[8-[4-(2,2,2-trifluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole

C26H26F3N5OS — CID 147113840

IUPAC3-methyl-5-[(1R,5S)-8-[[8-[4-(2,2,2-trifluoroethoxy)phenyl]-[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(-c4ccc(OCC(F)(F)F)cc4)cccn3n2)sn1
InChIInChI=1S/C26H26F3N5OS/c1-16-11-24(36-32-16)33-13-18-4-5-19(14-33)22(18)12-23-30-25-21(3-2-10-34(25)31-23)17-6-8-20(9-7-17)35-15-26(27,28)29/h2-3,6-11,18-19,22H,4-5,12-15H2,1H3/t18-,19+,22?
InChIKeyBNAGPJLZBZLCET-QIDMFYOTSA-N
MW513.59 g/mol
LogP5.81
Rot. Bonds6

About 3-methyl-5-[(1R,5S)-8-[[8-[4-(2,2,2-trifluoroethoxy)phenyl]-[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-[4-(2,2,2-trifluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole (PubChem CID 147113840) has the molecular formula C26H26F3N5OS and a molecular weight of 513.59 g/mol. Its IUPAC name is 3-methyl-5-[(1R,5S)-8-[[8-[4-(2,2,2-trifluoroethoxy)phenyl]-[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-[4-(2,2,2-trifluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole
PubChem CID147113840
Molecular FormulaC26H26F3N5OS
Molecular Weight513.59 g/mol
Exact Mass513.18
IUPAC Name3-methyl-5-[(1R,5S)-8-[[8-[4-(2,2,2-trifluoroethoxy)phenyl]-[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(-c4ccc(OCC(F)(F)F)cc4)cccn3n2)sn1
InChIInChI=1S/C26H26F3N5OS/c1-16-11-24(36-32-16)33-13-18-4-5-19(14-33)22(18)12-23-30-25-21(3-2-10-34(25)31-23)17-6-8-20(9-7-17)35-15-26(27,28)29/h2-3,6-11,18-19,22H,4-5,12-15H2,1H3/t18-,19+,22?
InChIKeyBNAGPJLZBZLCET-QIDMFYOTSA-N
XLogP5.81
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-5-[(1R,5S)-8-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole
CID 147277792
5-[(1R,5S)-8-[[8-[5-fluoro-2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2-thiazole
CID 158176852
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
3-methyl-5-[(1S,5R)-8-[[5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole
CID 158193474
8-[4-(difluoromethoxy)phenyl]-N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 126674304
3-methyl-5-[(1R,5S)-8-[[5-(trifluoromethyl)-8-[[1-(trifluoromethyl)cyclopropyl]methoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole
CID 146961282
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
N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(trifluoromethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 146383618
N-[(1R,5S)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrazin-2-amine
CID 129216730
3-methyl-5-[(5S,6S)-7-[8-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-1,2-thiazole
CID 126692870
5-[(1S,5S,6S)-7-[8-[5-fluoro-2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-3-methyl-1,2-thiazole
CID 126692920
8-methyl-5-(2,2,2-trifluoroethoxy)-2-[[(1R,5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 148944605

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(1R,5S)-8-[[8-[4-(2,2,2-trifluoroethoxy)phenyl]-[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-[4-(2,2,2-trifluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole (CID 147113840) is 3-methyl-5-[(1R,5S)-8-[[8-[4-(2,2,2-trifluoroethoxy)phenyl]-[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-[4-(2,2,2-trifluoroethoxy)phenyl]-[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-[4-(2,2,2-trifluoroethoxy)phenyl]-[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(-c4ccc(OCC(F)(F)F)cc4)cccn3n2)sn1.
What is the InChIKey of 3-methyl-5-[(1R,5S)-8-[[8-[4-(2,2,2-trifluoroethoxy)phenyl]-[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 BNAGPJLZBZLCET-QIDMFYOTSA-N. The full InChI is InChI=1S/C26H26F3N5OS/c1-16-11-24(36-32-16)33-13-18-4-5-19(14-33)22(18)12-23-30-25-21(3-2-10-34(25)31-23)17-6-8-20(9-7-17)35-15-26(27,28)29/h2-3,6-11,18-19,22H,4-5,12-15H2,1H3/t18-,19+,22?.
What are the key properties of 3-methyl-5-[(1R,5S)-8-[[8-[4-(2,2,2-trifluoroethoxy)phenyl]-[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-[4-(2,2,2-trifluoroethoxy)phenyl]-[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 513.59 g/mol, XLogP of 5.81, 6 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-[4-(2,2,2-trifluoroethoxy)phenyl]-[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 147113840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).