[3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl ditert-butyl phosphate

C29H30BrClFN4O5P — CID 67001773

About [3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl ditert-butyl phosphate

[3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl ditert-butyl phosphate (PubChem CID 67001773) has the molecular formula C29H30BrClFN4O5P and a molecular weight of 679.91 g/mol. Its IUPAC name is [3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl ditert-butyl phosphate.

Molecular Properties

• Compound Name: [3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl ditert-butyl phosphate
• PubChem CID: 67001773
• Molecular Formula: C29H30BrClFN4O5P
• Molecular Weight: 679.91 g/mol
• Exact Mass: 678.08
• IUPAC Name: [3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl ditert-butyl phosphate
• SMILES: CC(C)(C)OP(=O)(OCn1nc(Cc2ccc(Br)c(Oc3cc(Cl)cc(C#N)c3)c2F)c2cccnc21)OC(C)(C)C
• InChI: InChI=1S/C29H30BrClFN4O5P/c1-28(2,3)40-42(37,41-29(4,5)6)38-17-36-27-22(8-7-11-34-27)24(35-36)14-19-9-10-23(30)26(25(19)32)39-21-13-18(16-33)12-20(31)15-21/h7-13,15H,14,17H2,1-6H3
• InChIKey: BPPKSDUASRJULA-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 108.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.91
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl ditert-butyl phosphate?

The IUPAC name of [3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl ditert-butyl phosphate (CID 67001773) is [3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl ditert-butyl phosphate.

What is the SMILES notation for [3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl ditert-butyl phosphate?

The canonical SMILES for [3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl ditert-butyl phosphate is CC(C)(C)OP(=O)(OCn1nc(Cc2ccc(Br)c(Oc3cc(Cl)cc(C#N)c3)c2F)c2cccnc21)OC(C)(C)C.

What is the InChIKey of [3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl ditert-butyl phosphate?

The InChIKey is BPPKSDUASRJULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrClFN4O5P/c1-28(2,3)40-42(37,41-29(4,5)6)38-17-36-27-22(8-7-11-34-27)24(35-36)14-19-9-10-23(30)26(25(19)32)39-21-13-18(16-33)12-20(31)15-21/h7-13,15H,14,17H2,1-6H3.

What are the key properties of [3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl ditert-butyl phosphate?

[3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl ditert-butyl phosphate has a molecular weight of 679.91 g/mol, XLogP of 8.95, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl ditert-butyl phosphate is sourced from PubChem (CID 67001773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).