[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-imidazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate

C32H31F3N8O5 — CID 118623281

About [(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-imidazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate

[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-imidazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 118623281) has the molecular formula C32H31F3N8O5 and a molecular weight of 664.65 g/mol. Its IUPAC name is [(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-imidazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-imidazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 118623281
• Molecular Formula: C32H31F3N8O5
• Molecular Weight: 664.65 g/mol
• Exact Mass: 664.24
• IUPAC Name: [(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-imidazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate
• SMILES: COc1ccc(Cn2nc(N[C@@H]3CCCN(OC(=O)C(F)(F)F)C3)c3c(Oc4ccc(C(=O)Nc5ncc(C)[nH]5)cc4)ccnc32)cc1
• InChI: InChI=1S/C32H31F3N8O5/c1-19-16-37-31(38-19)40-29(44)21-7-11-24(12-8-21)47-25-13-14-36-28-26(25)27(41-43(28)17-20-5-9-23(46-2)10-6-20)39-22-4-3-15-42(18-22)48-30(45)32(33,34)35/h5-14,16,22H,3-4,15,17-18H2,1-2H3,(H,39,41)(H2,37,38,40,44)/t22-/m1/s1
• InChIKey: MZWJDBNTNRSPTE-JOCHJYFZSA-N
• XLogP: 5.46
• TPSA: 148.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.65
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-imidazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-imidazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate (CID 118623281) is [(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-imidazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-imidazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-imidazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate is COc1ccc(Cn2nc(N[C@@H]3CCCN(OC(=O)C(F)(F)F)C3)c3c(Oc4ccc(C(=O)Nc5ncc(C)[nH]5)cc4)ccnc32)cc1.

What is the InChIKey of [(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-imidazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is MZWJDBNTNRSPTE-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H31F3N8O5/c1-19-16-37-31(38-19)40-29(44)21-7-11-24(12-8-21)47-25-13-14-36-28-26(25)27(41-43(28)17-20-5-9-23(46-2)10-6-20)39-22-4-3-15-42(18-22)48-30(45)32(33,34)35/h5-14,16,22H,3-4,15,17-18H2,1-2H3,(H,39,41)(H2,37,38,40,44)/t22-/m1/s1.

What are the key properties of [(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-imidazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate?

[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-imidazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 664.65 g/mol, XLogP of 5.46, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-imidazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 118623281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).