tert-butyl 4-[4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate

C33H36FN7O4 — CID 68514117

About tert-butyl 4-[4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 68514117) has the molecular formula C33H36FN7O4 and a molecular weight of 613.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 68514117
• Molecular Formula: C33H36FN7O4
• Molecular Weight: 613.69 g/mol
• Exact Mass: 613.28
• IUPAC Name: tert-butyl 4-[4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: COc1ccc(Cn2nc(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)c3c(Oc4ccc(N)cc4F)ccnc32)cc1
• InChI: InChI=1S/C33H36FN7O4/c1-33(2,3)45-32(42)39-15-12-24(13-16-39)40-20-22(18-37-40)30-29-28(44-27-10-7-23(35)17-26(27)34)11-14-36-31(29)41(38-30)19-21-5-8-25(43-4)9-6-21/h5-11,14,17-18,20,24H,12-13,15-16,19,35H2,1-4H3
• InChIKey: QXHGPDDUOCBGNA-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 122.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 68514117) is tert-butyl 4-[4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate is COc1ccc(Cn2nc(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)c3c(Oc4ccc(N)cc4F)ccnc32)cc1.

What is the InChIKey of tert-butyl 4-[4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is QXHGPDDUOCBGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN7O4/c1-33(2,3)45-32(42)39-15-12-24(13-16-39)40-20-22(18-37-40)30-29-28(44-27-10-7-23(35)17-26(27)34)11-14-36-31(29)41(38-30)19-21-5-8-25(43-4)9-6-21/h5-11,14,17-18,20,24H,12-13,15-16,19,35H2,1-4H3.

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

tert-butyl 4-[4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 613.69 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 68514117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).