5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid

C39H39F4N9O2S2 — CID 161051740

IUPAC5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)n2nc(CCC3=NC(c4cccs4)=CC3)nc2c1.Cc1cc(C)n2nc(CCc3nc(-c4cccs4)cn3CCF)nc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20FN5S.C18H18N4S.C2HF3O2/c1-13-10-14(2)25-19(11-13)22-17(23-25)5-6-18-21-15(12-24(18)8-7-20)16-4-3-9-26-16;1-12-10-13(2)22-18(11-12)20-17(21-22)8-6-14-5-7-15(19-14)16-4-3-9-23-16;3-2(4,5)1(6)7/h3-4,9-12H,5-8H2,1-2H3;3-4,7,9-11H,5-6,8H2,1-2H3;(H,6,7)
InChIKeyUAIQWDSLQSKOKM-UHFFFAOYSA-N
MW805.93 g/mol
LogP8.89
Rot. Bonds10

About 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid

5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 161051740) has the molecular formula C39H39F4N9O2S2 and a molecular weight of 805.93 g/mol. Its IUPAC name is 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid
PubChem CID161051740
Molecular FormulaC39H39F4N9O2S2
Molecular Weight805.93 g/mol
Exact Mass805.26
IUPAC Name5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)n2nc(CCC3=NC(c4cccs4)=CC3)nc2c1.Cc1cc(C)n2nc(CCc3nc(-c4cccs4)cn3CCF)nc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20FN5S.C18H18N4S.C2HF3O2/c1-13-10-14(2)25-19(11-13)22-17(23-25)5-6-18-21-15(12-24(18)8-7-20)16-4-3-9-26-16;1-12-10-13(2)22-18(11-12)20-17(21-22)8-6-14-5-7-15(19-14)16-4-3-9-23-16;3-2(4,5)1(6)7/h3-4,9-12H,5-8H2,1-2H3;3-4,7,9-11H,5-6,8H2,1-2H3;(H,6,7)
InChIKeyUAIQWDSLQSKOKM-UHFFFAOYSA-N
XLogP8.89
TPSA127.86 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.93
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

US9096589, 5,8-Dimethyl-2-[2-(1-methyl-4-thiophen-2-yl-1H-imidazol-2-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 53250350
US9096589, 8-Methyl-2-[2-(1-methyl-4-thiophen-2-yl-1H-imidazol-2-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 53250194
2-[1-(Cyclopropylmethyl)piperidin-4-yl]-6-thiophen-3-yl-[1,2,4]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid
CID 118743704
N-butyl-N-methyl-5-[(6-methyl-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene)methyl]thiophen-2-amine;N,N-diethyl-6-methyl-5-[[3-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]methyl]pyridin-2-amine
CID 53823075
2-[2-[1-(2-Fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridine
CID 118445859
12-(3-Methylthiophen-2-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2,2,2-trifluoroacetic acid
CID 136994824
2-Chloro-1-methyl-4-(trifluoromethyl)imidazole;bis(1,5-dimethyl-3-(trifluoromethyl)pyrazole);1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)imidazole;1-methyl-3-(trifluoromethyl)pyrazole;4-methyl-2-(trifluoromethyl)pyridine;4-methyl-2-(trifluoromethyl)pyrimidine;4-methyl-2-(trifluoromethyl)thiophene;1-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 157527051
3-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(4H-cyclopenta[b]thiophen-2-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;2-[4-[3-(imidazo[1,2-a]pyridin-7-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol
CID 158642183
5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid
CID 159629834
5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane;2,2,2-trifluoroacetic acid
CID 159641157
5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane;2,2,2-trifluoroacetic acid
CID 160565864
[4,6-Diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid
CID 175149028

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid (CID 161051740) is 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid is Cc1cc(C)n2nc(CCC3=NC(c4cccs4)=CC3)nc2c1.Cc1cc(C)n2nc(CCc3nc(-c4cccs4)cn3CCF)nc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is UAIQWDSLQSKOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5S.C18H18N4S.C2HF3O2/c1-13-10-14(2)25-19(11-13)22-17(23-25)5-6-18-21-15(12-24(18)8-7-20)16-4-3-9-26-16;1-12-10-13(2)22-18(11-12)20-17(21-22)8-6-14-5-7-15(19-14)16-4-3-9-23-16;3-2(4,5)1(6)7/h3-4,9-12H,5-8H2,1-2H3;3-4,7,9-11H,5-6,8H2,1-2H3;(H,6,7).
What are the key properties of 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid?
5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 805.93 g/mol, XLogP of 8.89, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161051740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).