tert-butyl (3R)-3-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate

C37H38N8O5 — CID 118623946

About tert-butyl (3R)-3-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 118623946) has the molecular formula C37H38N8O5 and a molecular weight of 674.76 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
• PubChem CID: 118623946
• Molecular Formula: C37H38N8O5
• Molecular Weight: 674.76 g/mol
• Exact Mass: 674.30
• IUPAC Name: tert-butyl (3R)-3-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
• SMILES: COc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5cc(C#N)ccn5)cc4)ccnc32)cc1
• InChI: InChI=1S/C37H38N8O5/c1-37(2,3)50-36(47)44-19-5-6-27(23-44)41-33-32-30(16-18-40-34(32)45(43-33)22-24-7-11-28(48-4)12-8-24)49-29-13-9-26(10-14-29)35(46)42-31-20-25(21-38)15-17-39-31/h7-18,20,27H,5-6,19,22-23H2,1-4H3,(H,41,43)(H,39,42,46)/t27-/m1/s1
• InChIKey: FNOUOSZWGPQJJI-HHHXNRCGSA-N
• XLogP: 6.61
• TPSA: 156.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.76
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (CID 118623946) is tert-butyl (3R)-3-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate is COc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5cc(C#N)ccn5)cc4)ccnc32)cc1.

What is the InChIKey of tert-butyl (3R)-3-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?

The InChIKey is FNOUOSZWGPQJJI-HHHXNRCGSA-N. The full InChI is InChI=1S/C37H38N8O5/c1-37(2,3)50-36(47)44-19-5-6-27(23-44)41-33-32-30(16-18-40-34(32)45(43-33)22-24-7-11-28(48-4)12-8-24)49-29-13-9-26(10-14-29)35(46)42-31-20-25(21-38)15-17-39-31/h7-18,20,27H,5-6,19,22-23H2,1-4H3,(H,41,43)(H,39,42,46)/t27-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 674.76 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118623946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).