methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;2,2,2-trifluoroacetic acid

C26H25F3N6O4 — CID 71074530

IUPACmethyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cccc(-c2cc(Nc3cccc(N4CCCC4C)n3)c3ncnn3c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24N6O2.C2HF3O2/c1-16-6-5-11-29(16)22-10-4-9-21(28-22)27-20-13-19(14-30-23(20)25-15-26-30)17-7-3-8-18(12-17)24(31)32-2;3-2(4,5)1(6)7/h3-4,7-10,12-16H,5-6,11H2,1-2H3,(H,27,28);(H,6,7)
InChIKeyUXSYKMMAQJVDIF-UHFFFAOYSA-N
MW542.52 g/mol
LogP4.94
Rot. Bonds5

About methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;2,2,2-trifluoroacetic acid

methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 71074530) has the molecular formula C26H25F3N6O4 and a molecular weight of 542.52 g/mol. Its IUPAC name is methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;2,2,2-trifluoroacetic acid
PubChem CID71074530
Molecular FormulaC26H25F3N6O4
Molecular Weight542.52 g/mol
Exact Mass542.19
IUPAC Namemethyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cccc(-c2cc(Nc3cccc(N4CCCC4C)n3)c3ncnn3c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24N6O2.C2HF3O2/c1-16-6-5-11-29(16)22-10-4-9-21(28-22)27-20-13-19(14-30-23(20)25-15-26-30)17-7-3-8-18(12-17)24(31)32-2;3-2(4,5)1(6)7/h3-4,7-10,12-16H,5-6,11H2,1-2H3,(H,27,28);(H,6,7)
InChIKeyUXSYKMMAQJVDIF-UHFFFAOYSA-N
XLogP4.94
TPSA121.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.52
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;2,2,2-trifluoroacetic acid (CID 71074530) is methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;2,2,2-trifluoroacetic acid is COC(=O)c1cccc(-c2cc(Nc3cccc(N4CCCC4C)n3)c3ncnn3c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is UXSYKMMAQJVDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2.C2HF3O2/c1-16-6-5-11-29(16)22-10-4-9-21(28-22)27-20-13-19(14-30-23(20)25-15-26-30)17-7-3-8-18(12-17)24(31)32-2;3-2(4,5)1(6)7/h3-4,7-10,12-16H,5-6,11H2,1-2H3,(H,27,28);(H,6,7).
What are the key properties of methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;2,2,2-trifluoroacetic acid?
methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 542.52 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71074530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).