1-[4-[4-[7-(dimethylamino)-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 66759843

About 1-[4-[4-[7-(dimethylamino)-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-(dimethylamino)-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 66759843) has the molecular formula C28H27F3N6O4S and a molecular weight of 600.62 g/mol. Its IUPAC name is 1-[4-[4-[7-(dimethylamino)-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-(dimethylamino)-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: 66759843
• Molecular Formula: C28H27F3N6O4S
• Molecular Weight: 600.62 g/mol
• Exact Mass: 600.18
• IUPAC Name: 1-[4-[4-[7-(dimethylamino)-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: CC(=O)N1CCC(n2cc(-c3cnc(N(C)C)c4oc(-c5csc6cnccc56)cc34)cn2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H26N6O2S.C2HF3O2/c1-16(33)31-8-5-18(6-9-31)32-14-17(11-29-32)21-12-28-26(30(2)3)25-20(21)10-23(34-25)22-15-35-24-13-27-7-4-19(22)24;3-2(4,5)1(6)7/h4,7,10-15,18H,5-6,8-9H2,1-3H3;(H,6,7)
• InChIKey: MZQUKUBSSVMTGJ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.62
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[7-(dimethylamino)-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-(dimethylamino)-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 66759843) is 1-[4-[4-[7-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-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 CC(=O)N1CCC(n2cc(-c3cnc(N(C)C)c4oc(-c5csc6cnccc56)cc34)cn2)CC1.O=C(O)C(F)(F)F.

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

What are the key properties of 1-[4-[4-[7-(dimethylamino)-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-(dimethylamino)-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 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[7-(dimethylamino)-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 66759843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).