3-amino-1-[(4R,5S)-4-[[8-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-7-azatricyclo[3.3.0.01,3]octan-7-yl]but-2-ene-1-thione

C24H26F4N6S — CID 163928798

IUPAC3-amino-1-[(4R,5S)-4-[[8-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-7-azatricyclo[3.3.0.01,3]octan-7-yl]but-2-ene-1-thione
SMILESCC(N)=CC(=S)N1C[C@H]2[C@H](Nc3nc4n(n3)CCCC4c3cc(F)cc(C(F)(F)F)c3)C3CC32C1
InChIInChI=1S/C24H26F4N6S/c1-12(29)5-19(35)33-10-18-20(17-9-23(17,18)11-33)30-22-31-21-16(3-2-4-34(21)32-22)13-6-14(24(26,27)28)8-15(25)7-13/h5-8,16-18,20H,2-4,9-11,29H2,1H3,(H,30,32)/t16?,17?,18-,20+,23?/m0/s1
InChIKeyIZAPYBQAVXBRAV-KNEBTJFKSA-N
MW506.57 g/mol
LogP4.28
Rot. Bonds4

About 3-amino-1-[(4R,5S)-4-[[8-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-7-azatricyclo[3.3.0.01,3]octan-7-yl]but-2-ene-1-thione

3-amino-1-[(4R,5S)-4-[[8-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-7-azatricyclo[3.3.0.01,3]octan-7-yl]but-2-ene-1-thione (PubChem CID 163928798) has the molecular formula C24H26F4N6S and a molecular weight of 506.57 g/mol. Its IUPAC name is 3-amino-1-[(4R,5S)-4-[[8-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-7-azatricyclo[3.3.0.01,3]octan-7-yl]but-2-ene-1-thione.

Molecular Properties

Compound Name3-amino-1-[(4R,5S)-4-[[8-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-7-azatricyclo[3.3.0.01,3]octan-7-yl]but-2-ene-1-thione
PubChem CID163928798
Molecular FormulaC24H26F4N6S
Molecular Weight506.57 g/mol
Exact Mass506.19
IUPAC Name3-amino-1-[(4R,5S)-4-[[8-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-7-azatricyclo[3.3.0.01,3]octan-7-yl]but-2-ene-1-thione
SMILESCC(N)=CC(=S)N1C[C@H]2[C@H](Nc3nc4n(n3)CCCC4c3cc(F)cc(C(F)(F)F)c3)C3CC32C1
InChIInChI=1S/C24H26F4N6S/c1-12(29)5-19(35)33-10-18-20(17-9-23(17,18)11-33)30-22-31-21-16(3-2-4-34(21)32-22)13-6-14(24(26,27)28)8-15(25)7-13/h5-8,16-18,20H,2-4,9-11,29H2,1H3,(H,30,32)/t16?,17?,18-,20+,23?/m0/s1
InChIKeyIZAPYBQAVXBRAV-KNEBTJFKSA-N
XLogP4.28
TPSA72.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-amino-1-[(4R,5S)-4-[[8-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-7-azatricyclo[3.3.0.01,3]octan-7-yl]but-2-ene-1-thione with MolForge

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Related Compounds

8-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 58398034
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-[3,5-bis(trifluoromethyl)phenyl]-N-(2-methoxy-1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 87375746
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
(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-chloropyridazin-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;(9R)-N-[(1S,5R)-3-(6-methoxypyridazin-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 139488621
(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
(9S)-9-(3-chloro-5-fluorophenyl)-N-[(1S,5R)-3-(6-methoxypyridazin-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
CID 166896486
N-[3-(6-chloro-1,2-dihydropyridazin-4-yl)-7-ethylidene-3-azabicyclo[3.2.0]heptan-6-yl]-9-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 153265798
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
9-(3-chloro-5-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 139331734

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(4R,5S)-4-[[8-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-7-azatricyclo[3.3.0.01,3]octan-7-yl]but-2-ene-1-thione?
The IUPAC name of 3-amino-1-[(4R,5S)-4-[[8-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-7-azatricyclo[3.3.0.01,3]octan-7-yl]but-2-ene-1-thione (CID 163928798) is 3-amino-1-[(4R,5S)-4-[[8-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-7-azatricyclo[3.3.0.01,3]octan-7-yl]but-2-ene-1-thione.
What is the SMILES notation for 3-amino-1-[(4R,5S)-4-[[8-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-7-azatricyclo[3.3.0.01,3]octan-7-yl]but-2-ene-1-thione?
The canonical SMILES for 3-amino-1-[(4R,5S)-4-[[8-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-7-azatricyclo[3.3.0.01,3]octan-7-yl]but-2-ene-1-thione is CC(N)=CC(=S)N1C[C@H]2[C@H](Nc3nc4n(n3)CCCC4c3cc(F)cc(C(F)(F)F)c3)C3CC32C1.
What is the InChIKey of 3-amino-1-[(4R,5S)-4-[[8-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-7-azatricyclo[3.3.0.01,3]octan-7-yl]but-2-ene-1-thione?
The InChIKey is IZAPYBQAVXBRAV-KNEBTJFKSA-N. The full InChI is InChI=1S/C24H26F4N6S/c1-12(29)5-19(35)33-10-18-20(17-9-23(17,18)11-33)30-22-31-21-16(3-2-4-34(21)32-22)13-6-14(24(26,27)28)8-15(25)7-13/h5-8,16-18,20H,2-4,9-11,29H2,1H3,(H,30,32)/t16?,17?,18-,20+,23?/m0/s1.
What are the key properties of 3-amino-1-[(4R,5S)-4-[[8-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-7-azatricyclo[3.3.0.01,3]octan-7-yl]but-2-ene-1-thione?
3-amino-1-[(4R,5S)-4-[[8-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-7-azatricyclo[3.3.0.01,3]octan-7-yl]but-2-ene-1-thione has a molecular weight of 506.57 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(4R,5S)-4-[[8-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-7-azatricyclo[3.3.0.01,3]octan-7-yl]but-2-ene-1-thione is sourced from PubChem (CID 163928798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).