(5R,6S)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[8-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-azatricyclo[4.3.0.01,4]nonan-5-amine

C21H24F3N7OS — CID 163844525

IUPAC(5R,6S)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[8-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-azatricyclo[4.3.0.01,4]nonan-5-amine
SMILESCc1nsc(N2C[C@H]3[C@H](Nc4nc5c(OCCCC(F)(F)F)cccn5n4)C4CCC43C2)n1
InChIInChI=1S/C21H24F3N7OS/c1-12-25-19(33-29-12)30-10-14-16(13-5-7-20(13,14)11-30)26-18-27-17-15(4-2-8-31(17)28-18)32-9-3-6-21(22,23)24/h2,4,8,13-14,16H,3,5-7,9-11H2,1H3,(H,26,28)/t13?,14-,16+,20?/m0/s1
InChIKeyOOYSIUPAGYSLKF-WUEBVRTOSA-N
MW479.53 g/mol
LogP3.94
Rot. Bonds7

About (5R,6S)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[8-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-azatricyclo[4.3.0.01,4]nonan-5-amine

(5R,6S)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[8-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-azatricyclo[4.3.0.01,4]nonan-5-amine (PubChem CID 163844525) has the molecular formula C21H24F3N7OS and a molecular weight of 479.53 g/mol. Its IUPAC name is (5R,6S)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[8-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-azatricyclo[4.3.0.01,4]nonan-5-amine.

Molecular Properties

Compound Name(5R,6S)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[8-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-azatricyclo[4.3.0.01,4]nonan-5-amine
PubChem CID163844525
Molecular FormulaC21H24F3N7OS
Molecular Weight479.53 g/mol
Exact Mass479.17
IUPAC Name(5R,6S)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[8-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-azatricyclo[4.3.0.01,4]nonan-5-amine
SMILESCc1nsc(N2C[C@H]3[C@H](Nc4nc5c(OCCCC(F)(F)F)cccn5n4)C4CCC43C2)n1
InChIInChI=1S/C21H24F3N7OS/c1-12-25-19(33-29-12)30-10-14-16(13-5-7-20(13,14)11-30)26-18-27-17-15(4-2-8-31(17)28-18)32-9-3-6-21(22,23)24/h2,4,8,13-14,16H,3,5-7,9-11H2,1H3,(H,26,28)/t13?,14-,16+,20?/m0/s1
InChIKeyOOYSIUPAGYSLKF-WUEBVRTOSA-N
XLogP3.94
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (5R,6S)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[8-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-azatricyclo[4.3.0.01,4]nonan-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,6R)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-N-(8-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-8-azatricyclo[4.3.0.01,4]nonan-5-amine
CID 126714213
N-[3-(3-methyl-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 129216713
N-[(1S,5R)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 129232013
(3R,4R,5S)-7-(3-methyl-1,2-oxazol-5-yl)-N-[8-[[1-(trifluoromethyl)cyclopropyl]methoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-7-azatricyclo[3.3.0.01,3]octan-4-amine
CID 145325340
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-[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 137379538
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-[3,4-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 121468449
N-[3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 129216536
N-[(1S,5R)-3-(3-fluoro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 129232179
2-bromo-8-(3,3,3-trifluoropropoxy)-[1,2,4]triazolo[1,5-a]pyridine
CID 129216781
N-[(1S,5R)-3-azabicyclo[3.2.1]octan-8-yl]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-[(1S,5R)-3-azabicyclo[3.2.1]octan-8-yl]-8-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 161145110

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[8-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-azatricyclo[4.3.0.01,4]nonan-5-amine?
The IUPAC name of (5R,6S)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[8-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-azatricyclo[4.3.0.01,4]nonan-5-amine (CID 163844525) is (5R,6S)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[8-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-azatricyclo[4.3.0.01,4]nonan-5-amine.
What is the SMILES notation for (5R,6S)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[8-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-azatricyclo[4.3.0.01,4]nonan-5-amine?
The canonical SMILES for (5R,6S)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[8-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-azatricyclo[4.3.0.01,4]nonan-5-amine is Cc1nsc(N2C[C@H]3[C@H](Nc4nc5c(OCCCC(F)(F)F)cccn5n4)C4CCC43C2)n1.
What is the InChIKey of (5R,6S)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[8-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-azatricyclo[4.3.0.01,4]nonan-5-amine?
The InChIKey is OOYSIUPAGYSLKF-WUEBVRTOSA-N. The full InChI is InChI=1S/C21H24F3N7OS/c1-12-25-19(33-29-12)30-10-14-16(13-5-7-20(13,14)11-30)26-18-27-17-15(4-2-8-31(17)28-18)32-9-3-6-21(22,23)24/h2,4,8,13-14,16H,3,5-7,9-11H2,1H3,(H,26,28)/t13?,14-,16+,20?/m0/s1.
What are the key properties of (5R,6S)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[8-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-azatricyclo[4.3.0.01,4]nonan-5-amine?
(5R,6S)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[8-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-azatricyclo[4.3.0.01,4]nonan-5-amine has a molecular weight of 479.53 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[8-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-azatricyclo[4.3.0.01,4]nonan-5-amine is sourced from PubChem (CID 163844525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).