(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

C24H22F4N6S — CID 145271755

About (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

(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 (PubChem CID 145271755) has the molecular formula C24H22F4N6S and a molecular weight of 502.54 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 145271755
• Molecular Formula: C24H22F4N6S
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.16
• IUPAC Name: (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
• SMILES: Cc1cc(N2C[C@H]3/C(=N/c4nc5n(n4)CCCC5c4ccc(F)cc4C(F)(F)F)[C@@H]4CC34C2)sn1
• InChI: InChI=1S/C24H22F4N6S/c1-12-7-19(35-32-12)33-10-18-20(17-9-23(17,18)11-33)29-22-30-21-15(3-2-6-34(21)31-22)14-5-4-13(25)8-16(14)24(26,27)28/h4-5,7-8,15,17-18H,2-3,6,9-11H2,1H3/b29-20+/t15?,17-,18-,23?/m0/s1
• InChIKey: NEFJDBYNZJLAOJ-BKUROUBYSA-N
• XLogP: 5.36
• TPSA: 59.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1cc(N2C[C@H]3/C(=N/c4nc5n(n4)CCCC5c4ccc(F)cc4C(F)(F)F)[C@@H]4CC34C2)sn1.

What is the InChIKey of (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?

The InChIKey is NEFJDBYNZJLAOJ-BKUROUBYSA-N. The full InChI is InChI=1S/C24H22F4N6S/c1-12-7-19(35-32-12)33-10-18-20(17-9-23(17,18)11-33)29-22-30-21-15(3-2-6-34(21)31-22)14-5-4-13(25)8-16(14)24(26,27)28/h4-5,7-8,15,17-18H,2-3,6,9-11H2,1H3/b29-20+/t15?,17-,18-,23?/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 502.54 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 145271755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).