tert-butyl (3S)-3-[[4-[4-(1H-imidazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate

C33H36N8O5 — CID 118624123

About tert-butyl (3S)-3-[[4-[4-(1H-imidazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[4-[4-(1H-imidazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 118624123) has the molecular formula C33H36N8O5 and a molecular weight of 624.70 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[4-(1H-imidazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[4-(1H-imidazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 118624123
• Molecular Formula: C33H36N8O5
• Molecular Weight: 624.70 g/mol
• Exact Mass: 624.28
• IUPAC Name: tert-butyl (3S)-3-[[4-[4-(1H-imidazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(Cn2nc(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5ncc[nH]5)cc4)ccnc32)cc1
• InChI: InChI=1S/C33H36N8O5/c1-33(2,3)46-32(43)40-18-14-23(20-40)37-28-27-26(45-25-11-7-22(8-12-25)30(42)38-31-35-16-17-36-31)13-15-34-29(27)41(39-28)19-21-5-9-24(44-4)10-6-21/h5-13,15-17,23H,14,18-20H2,1-4H3,(H,37,39)(H2,35,36,38,42)/t23-/m0/s1
• InChIKey: JKBRXTGEJQMQKL-QHCPKHFHSA-N
• XLogP: 5.68
• TPSA: 148.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.70
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[4-(1H-imidazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-[4-(1H-imidazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate (CID 118624123) is tert-butyl (3S)-3-[[4-[4-(1H-imidazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[4-[4-(1H-imidazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-[4-(1H-imidazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate is COc1ccc(Cn2nc(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5ncc[nH]5)cc4)ccnc32)cc1.

What is the InChIKey of tert-butyl (3S)-3-[[4-[4-(1H-imidazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?

The InChIKey is JKBRXTGEJQMQKL-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H36N8O5/c1-33(2,3)46-32(43)40-18-14-23(20-40)37-28-27-26(45-25-11-7-22(8-12-25)30(42)38-31-35-16-17-36-31)13-15-34-29(27)41(39-28)19-21-5-9-24(44-4)10-6-21/h5-13,15-17,23H,14,18-20H2,1-4H3,(H,37,39)(H2,35,36,38,42)/t23-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-[4-(1H-imidazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[[4-[4-(1H-imidazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 624.70 g/mol, XLogP of 5.68, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[4-(1H-imidazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118624123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).