4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid

C40H57F3N14O7 — CID 87681543

About 4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid

4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87681543) has the molecular formula C40H57F3N14O7 and a molecular weight of 902.98 g/mol. Its IUPAC name is 4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87681543
• Molecular Formula: C40H57F3N14O7
• Molecular Weight: 902.98 g/mol
• Exact Mass: 902.45
• IUPAC Name: 4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCN(C(N)=O)CC2)c1CNC(=O)COCC(=O)NCc1c(CC)nc2c(cnn2CC)c1NC1CCN(C(N)=O)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C38H56N14O5.C2HF3O2/c1-5-29-25(33(27-19-43-51(7-3)35(27)47-29)45-23-9-13-49(14-10-23)37(39)55)17-41-31(53)21-57-22-32(54)42-18-26-30(6-2)48-36-28(20-44-52(36)8-4)34(26)46-24-11-15-50(16-12-24)38(40)56;3-2(4,5)1(6)7/h19-20,23-24H,5-18,21-22H2,1-4H3,(H2,39,55)(H2,40,56)(H,41,53)(H,42,54)(H,45,47)(H,46,48);(H,6,7)
• InChIKey: JPHHFXMPUWCJEC-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 282.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.98
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 87681543) is 4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid is CCc1nc2c(cnn2CC)c(NC2CCN(C(N)=O)CC2)c1CNC(=O)COCC(=O)NCc1c(CC)nc2c(cnn2CC)c1NC1CCN(C(N)=O)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is JPHHFXMPUWCJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N14O5.C2HF3O2/c1-5-29-25(33(27-19-43-51(7-3)35(27)47-29)45-23-9-13-49(14-10-23)37(39)55)17-41-31(53)21-57-22-32(54)42-18-26-30(6-2)48-36-28(20-44-52(36)8-4)34(26)46-24-11-15-50(16-12-24)38(40)56;3-2(4,5)1(6)7/h19-20,23-24H,5-18,21-22H2,1-4H3,(H2,39,55)(H2,40,56)(H,41,53)(H,42,54)(H,45,47)(H,46,48);(H,6,7).

What are the key properties of 4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?

4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 902.98 g/mol, XLogP of 2.83, 16 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87681543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).