[2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C27H24F6N6O6 — CID 155844197

About [2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155844197) has the molecular formula C27H24F6N6O6 and a molecular weight of 642.51 g/mol. Its IUPAC name is [2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155844197
• Molecular Formula: C27H24F6N6O6
• Molecular Weight: 642.51 g/mol
• Exact Mass: 642.17
• IUPAC Name: [2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1cccc(Nc2ccc3c(C4CCCN4C(=O)c4ccncc4)nnn3c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H22N6O2.2C2HF3O2/c1-31-19-5-2-4-17(14-19)25-18-7-8-21-22(26-27-29(21)15-18)20-6-3-13-28(20)23(30)16-9-11-24-12-10-16;2*3-2(4,5)1(6)7/h2,4-5,7-12,14-15,20,25H,3,6,13H2,1H3;2*(H,6,7)
• InChIKey: XBAAYOXRGGGUHH-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 159.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.51
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 155844197) is [2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) is COc1cccc(Nc2ccc3c(C4CCCN4C(=O)c4ccncc4)nnn3c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XBAAYOXRGGGUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2.2C2HF3O2/c1-31-19-5-2-4-17(14-19)25-18-7-8-21-22(26-27-29(21)15-18)20-6-3-13-28(20)23(30)16-9-11-24-12-10-16;2*3-2(4,5)1(6)7/h2,4-5,7-12,14-15,20,25H,3,6,13H2,1H3;2*(H,6,7).

What are the key properties of [2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

[2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 642.51 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155844197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).