1-[4-[4-[7-amino-2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;1-[4-[4-[7-amino-2-(2-methylpyrazolo[3,4-c]pyridin-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

C52H50F6N16O8 — CID 159042189

About 1-[4-[4-[7-amino-2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;1-[4-[4-[7-amino-2-(2-methylpyrazolo[3,4-c]pyridin-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

1-[4-[4-[7-amino-2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;1-[4-[4-[7-amino-2-(2-methylpyrazolo[3,4-c]pyridin-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159042189) has the molecular formula C52H50F6N16O8 and a molecular weight of 1141.06 g/mol. Its IUPAC name is 1-[4-[4-[7-amino-2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;1-[4-[4-[7-amino-2-(2-methylpyrazolo[3,4-c]pyridin-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[4-[4-[7-amino-2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;1-[4-[4-[7-amino-2-(2-methylpyrazolo[3,4-c]pyridin-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159042189
• Molecular Formula: C52H50F6N16O8
• Molecular Weight: 1141.06 g/mol
• Exact Mass: 1140.39
• IUPAC Name: 1-[4-[4-[7-amino-2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;1-[4-[4-[7-amino-2-(2-methylpyrazolo[3,4-c]pyridin-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5c6ccncc6nn5C)cc34)cn2)CC1.CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5nn(C)c6cnccc56)cc34)cn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/2C24H24N8O2.2C2HF3O2/c1-14(33)31-7-4-16(5-8-31)32-13-15(10-28-32)19-11-27-24(25)23-18(19)9-21(34-23)22-17-3-6-26-12-20(17)30(2)29-22;1-14(33)31-7-4-16(5-8-31)32-13-15(10-28-32)19-11-27-24(25)23-18(19)9-21(34-23)22-17-3-6-26-12-20(17)29-30(22)2;2*3-2(4,5)1(6)7/h2*3,6,9-13,16H,4-5,7-8H2,1-2H3,(H2,25,27);2*(H,6,7)
• InChIKey: XNFUWFLILVSYCG-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 316.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.06
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[7-amino-2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;1-[4-[4-[7-amino-2-(2-methylpyrazolo[3,4-c]pyridin-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[4-[4-[7-amino-2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;1-[4-[4-[7-amino-2-(2-methylpyrazolo[3,4-c]pyridin-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 159042189) is 1-[4-[4-[7-amino-2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;1-[4-[4-[7-amino-2-(2-methylpyrazolo[3,4-c]pyridin-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[4-[4-[7-amino-2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;1-[4-[4-[7-amino-2-(2-methylpyrazolo[3,4-c]pyridin-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[4-[4-[7-amino-2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;1-[4-[4-[7-amino-2-(2-methylpyrazolo[3,4-c]pyridin-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5c6ccncc6nn5C)cc34)cn2)CC1.CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5nn(C)c6cnccc56)cc34)cn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[4-[4-[7-amino-2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;1-[4-[4-[7-amino-2-(2-methylpyrazolo[3,4-c]pyridin-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XNFUWFLILVSYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H24N8O2.2C2HF3O2/c1-14(33)31-7-4-16(5-8-31)32-13-15(10-28-32)19-11-27-24(25)23-18(19)9-21(34-23)22-17-3-6-26-12-20(17)30(2)29-22;1-14(33)31-7-4-16(5-8-31)32-13-15(10-28-32)19-11-27-24(25)23-18(19)9-21(34-23)22-17-3-6-26-12-20(17)29-30(22)2;2*3-2(4,5)1(6)7/h2*3,6,9-13,16H,4-5,7-8H2,1-2H3,(H2,25,27);2*(H,6,7).

What are the key properties of 1-[4-[4-[7-amino-2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;1-[4-[4-[7-amino-2-(2-methylpyrazolo[3,4-c]pyridin-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

1-[4-[4-[7-amino-2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;1-[4-[4-[7-amino-2-(2-methylpyrazolo[3,4-c]pyridin-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1141.06 g/mol, XLogP of 8.08, 6 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[7-amino-2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;1-[4-[4-[7-amino-2-(2-methylpyrazolo[3,4-c]pyridin-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159042189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).