1-[4-[4-[7-(ethylamino)-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C28H27F3N6O4S — CID 66760255

About 1-[4-[4-[7-(ethylamino)-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

1-[4-[4-[7-(ethylamino)-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 66760255) has the molecular formula C28H27F3N6O4S and a molecular weight of 600.62 g/mol. Its IUPAC name is 1-[4-[4-[7-(ethylamino)-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[7-(ethylamino)-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 66760255
• Molecular Formula: C28H27F3N6O4S
• Molecular Weight: 600.62 g/mol
• Exact Mass: 600.18
• IUPAC Name: 1-[4-[4-[7-(ethylamino)-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
• SMILES: CCNc1ncc(-c2cnn(C3CCN(C(C)=O)CC3)c2)c2cc(-c3csc4cnccc34)oc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H26N6O2S.C2HF3O2/c1-3-28-26-25-20(10-23(34-25)22-15-35-24-13-27-7-4-19(22)24)21(12-29-26)17-11-30-32(14-17)18-5-8-31(9-6-18)16(2)33;3-2(4,5)1(6)7/h4,7,10-15,18H,3,5-6,8-9H2,1-2H3,(H,28,29);(H,6,7)
• InChIKey: GZDSJIZBGXVNOT-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 126.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.62
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[7-(ethylamino)-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[4-[4-[7-(ethylamino)-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 66760255) is 1-[4-[4-[7-(ethylamino)-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[4-[4-[7-(ethylamino)-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[4-[4-[7-(ethylamino)-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is CCNc1ncc(-c2cnn(C3CCN(C(C)=O)CC3)c2)c2cc(-c3csc4cnccc34)oc12.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[4-[4-[7-(ethylamino)-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is GZDSJIZBGXVNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2S.C2HF3O2/c1-3-28-26-25-20(10-23(34-25)22-15-35-24-13-27-7-4-19(22)24)21(12-29-26)17-11-30-32(14-17)18-5-8-31(9-6-18)16(2)33;3-2(4,5)1(6)7/h4,7,10-15,18H,3,5-6,8-9H2,1-2H3,(H,28,29);(H,6,7).

What are the key properties of 1-[4-[4-[7-(ethylamino)-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

1-[4-[4-[7-(ethylamino)-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 600.62 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[7-(ethylamino)-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66760255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).