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

C51H63F3N14O6 — CID 87683606

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

4-[[5-[[[4-[[4-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]methyl]benzoyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87683606) has the molecular formula C51H63F3N14O6 and a molecular weight of 1025.15 g/mol. Its IUPAC name is 4-[[5-[[[4-[[4-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]methyl]benzoyl]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-[[[4-[[4-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]methyl]benzoyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87683606
• Molecular Formula: C51H63F3N14O6
• Molecular Weight: 1025.15 g/mol
• Exact Mass: 1024.50
• IUPAC Name: 4-[[5-[[[4-[[4-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]methyl]benzoyl]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)c1ccc(Cc2ccc(C(=O)NCc3c(CC)nc4c(cnn4CC)c3NC3CCN(C(N)=O)CC3)cc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C49H62N14O4.C2HF3O2/c1-5-40-36(42(38-28-54-62(7-3)44(38)58-40)56-34-17-21-60(22-18-34)48(50)66)26-52-46(64)32-13-9-30(10-14-32)25-31-11-15-33(16-12-31)47(65)53-27-37-41(6-2)59-45-39(29-55-63(45)8-4)43(37)57-35-19-23-61(24-20-35)49(51)67;3-2(4,5)1(6)7/h9-16,28-29,34-35H,5-8,17-27H2,1-4H3,(H2,50,66)(H2,51,67)(H,52,64)(H,53,65)(H,56,58)(H,57,59);(H,6,7)
• InChIKey: WYVQYZZGXPXZNN-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 273.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1025.15
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[4-[[4-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]methyl]benzoyl]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-[[[4-[[4-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]methyl]benzoyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 87683606) is 4-[[5-[[[4-[[4-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]methyl]benzoyl]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-[[[4-[[4-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]methyl]benzoyl]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-[[[4-[[4-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]methyl]benzoyl]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)c1ccc(Cc2ccc(C(=O)NCc3c(CC)nc4c(cnn4CC)c3NC3CCN(C(N)=O)CC3)cc2)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is WYVQYZZGXPXZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62N14O4.C2HF3O2/c1-5-40-36(42(38-28-54-62(7-3)44(38)58-40)56-34-17-21-60(22-18-34)48(50)66)26-52-46(64)32-13-9-30(10-14-32)25-31-11-15-33(16-12-31)47(65)53-27-37-41(6-2)59-45-39(29-55-63(45)8-4)43(37)57-35-19-23-61(24-20-35)49(51)67;3-2(4,5)1(6)7/h9-16,28-29,34-35H,5-8,17-27H2,1-4H3,(H2,50,66)(H2,51,67)(H,52,64)(H,53,65)(H,56,58)(H,57,59);(H,6,7).

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

4-[[5-[[[4-[[4-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]methyl]benzoyl]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 1025.15 g/mol, XLogP of 6.33, 16 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[[4-[[4-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]methyl]benzoyl]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 87683606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).