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

C27H25F3N6O4S — CID 66760362

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

1-[4-[4-[7-(methylamino)-2-thieno[3,2-c]pyridin-3-ylfuro[3,2-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 66760362) has the molecular formula C27H25F3N6O4S and a molecular weight of 586.60 g/mol. Its IUPAC name is 1-[4-[4-[7-(methylamino)-2-thieno[3,2-c]pyridin-3-ylfuro[3,2-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[7-(methylamino)-2-thieno[3,2-c]pyridin-3-ylfuro[3,2-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 66760362
• Molecular Formula: C27H25F3N6O4S
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.16
• IUPAC Name: 1-[4-[4-[7-(methylamino)-2-thieno[3,2-c]pyridin-3-ylfuro[3,2-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
• SMILES: CNc1cnc(-c2cnn(C3CCN(C(C)=O)CC3)c2)c2cc(-c3csc4ccncc34)oc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H24N6O2S.C2HF3O2/c1-15(32)30-7-4-17(5-8-30)31-13-16(10-29-31)24-18-9-22(33-25(18)21(26-2)12-28-24)20-14-34-23-3-6-27-11-19(20)23;3-2(4,5)1(6)7/h3,6,9-14,17,26H,4-5,7-8H2,1-2H3;(H,6,7)
• InChIKey: LHDWLIXZOQCSJQ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 126.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.60
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[7-(methylamino)-2-thieno[3,2-c]pyridin-3-ylfuro[3,2-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 66760362) is 1-[4-[4-[7-(methylamino)-2-thieno[3,2-c]pyridin-3-ylfuro[3,2-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-(methylamino)-2-thieno[3,2-c]pyridin-3-ylfuro[3,2-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[4-[4-[7-(methylamino)-2-thieno[3,2-c]pyridin-3-ylfuro[3,2-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is CNc1cnc(-c2cnn(C3CCN(C(C)=O)CC3)c2)c2cc(-c3csc4ccncc34)oc12.O=C(O)C(F)(F)F.

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

The InChIKey is LHDWLIXZOQCSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2S.C2HF3O2/c1-15(32)30-7-4-17(5-8-30)31-13-16(10-29-31)24-18-9-22(33-25(18)21(26-2)12-28-24)20-14-34-23-3-6-27-11-19(20)23;3-2(4,5)1(6)7/h3,6,9-14,17,26H,4-5,7-8H2,1-2H3;(H,6,7).

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

1-[4-[4-[7-(methylamino)-2-thieno[3,2-c]pyridin-3-ylfuro[3,2-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 586.60 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[7-(methylamino)-2-thieno[3,2-c]pyridin-3-ylfuro[3,2-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66760362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).