5-[(1S,5S,6S)-7-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-3-methyl-1,2,4-oxadiazole

C23H23F4N7O — CID 126692645

IUPAC5-[(1S,5S,6S)-7-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(N2C[C@@H]3CC[C@]4(C2)[C@H]3N4c2nc3n(n2)CCCC3c2ccc(C(F)(F)F)cc2F)n1
InChIInChI=1S/C23H23F4N7O/c1-12-28-21(35-31-12)32-10-13-6-7-22(11-32)18(13)34(22)20-29-19-16(3-2-8-33(19)30-20)15-5-4-14(9-17(15)24)23(25,26)27/h4-5,9,13,16,18H,2-3,6-8,10-11H2,1H3/t13-,16?,18-,22-,34?/m0/s1
InChIKeyUNVZLZNGSRFEIU-YQYMPXQMSA-N
MW489.48 g/mol
LogP3.91
Rot. Bonds3

About 5-[(1S,5S,6S)-7-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-3-methyl-1,2,4-oxadiazole

5-[(1S,5S,6S)-7-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 126692645) has the molecular formula C23H23F4N7O and a molecular weight of 489.48 g/mol. Its IUPAC name is 5-[(1S,5S,6S)-7-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1S,5S,6S)-7-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-3-methyl-1,2,4-oxadiazole
PubChem CID126692645
Molecular FormulaC23H23F4N7O
Molecular Weight489.48 g/mol
Exact Mass489.19
IUPAC Name5-[(1S,5S,6S)-7-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(N2C[C@@H]3CC[C@]4(C2)[C@H]3N4c2nc3n(n2)CCCC3c2ccc(C(F)(F)F)cc2F)n1
InChIInChI=1S/C23H23F4N7O/c1-12-28-21(35-31-12)32-10-13-6-7-22(11-32)18(13)34(22)20-29-19-16(3-2-8-33(19)30-20)15-5-4-14(9-17(15)24)23(25,26)27/h4-5,9,13,16,18H,2-3,6-8,10-11H2,1H3/t13-,16?,18-,22-,34?/m0/s1
InChIKeyUNVZLZNGSRFEIU-YQYMPXQMSA-N
XLogP3.91
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5-[(1S,5S,6S)-7-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-3-methyl-1,2,4-oxadiazole with MolForge

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Related Compounds

8-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(1S,5R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 126674243
8-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 126674244
N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 126674339
8-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66778067
(8R)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 70228089
(8R)-8-(2,3-difluorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 143770147
(9S)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-9-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 139488658
(9R)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-9-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 139488635
(E,3R,5S)-N-[8-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-7-(3-methyl-1,2-thiazol-5-yl)-7-azatricyclo[3.3.0.01,3]octan-4-imine
CID 145271755
9-(4-chlorophenyl)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;(9R)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-9-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 139488725
2-bromo-8-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 67798433
8-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 67324177

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5S,6S)-7-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(1S,5S,6S)-7-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-3-methyl-1,2,4-oxadiazole (CID 126692645) is 5-[(1S,5S,6S)-7-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1S,5S,6S)-7-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1S,5S,6S)-7-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-3-methyl-1,2,4-oxadiazole is Cc1noc(N2C[C@@H]3CC[C@]4(C2)[C@H]3N4c2nc3n(n2)CCCC3c2ccc(C(F)(F)F)cc2F)n1.
What is the InChIKey of 5-[(1S,5S,6S)-7-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is UNVZLZNGSRFEIU-YQYMPXQMSA-N. The full InChI is InChI=1S/C23H23F4N7O/c1-12-28-21(35-31-12)32-10-13-6-7-22(11-32)18(13)34(22)20-29-19-16(3-2-8-33(19)30-20)15-5-4-14(9-17(15)24)23(25,26)27/h4-5,9,13,16,18H,2-3,6-8,10-11H2,1H3/t13-,16?,18-,22-,34?/m0/s1.
What are the key properties of 5-[(1S,5S,6S)-7-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-3-methyl-1,2,4-oxadiazole?
5-[(1S,5S,6S)-7-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 489.48 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,5S,6S)-7-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 126692645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).