4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]sulfanylpiperidine-1-carboxylic acid

C26H26FN5O4S — CID 67220934

About 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]sulfanylpiperidine-1-carboxylic acid

4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]sulfanylpiperidine-1-carboxylic acid (PubChem CID 67220934) has the molecular formula C26H26FN5O4S and a molecular weight of 523.59 g/mol. Its IUPAC name is 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]sulfanylpiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]sulfanylpiperidine-1-carboxylic acid
• PubChem CID: 67220934
• Molecular Formula: C26H26FN5O4S
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.17
• IUPAC Name: 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]sulfanylpiperidine-1-carboxylic acid
• SMILES: COc1ccc(Cn2nc(SC3CCN(C(=O)O)CC3)c3c(Oc4ccc(N)cc4F)ccnc32)cc1
• InChI: InChI=1S/C26H26FN5O4S/c1-35-18-5-2-16(3-6-18)15-32-24-23(25(30-32)37-19-9-12-31(13-10-19)26(33)34)22(8-11-29-24)36-21-7-4-17(28)14-20(21)27/h2-8,11,14,19H,9-10,12-13,15,28H2,1H3,(H,33,34)
• InChIKey: SDILRHWDVIWKJX-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 115.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]sulfanylpiperidine-1-carboxylic acid?

The IUPAC name of 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]sulfanylpiperidine-1-carboxylic acid (CID 67220934) is 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]sulfanylpiperidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]sulfanylpiperidine-1-carboxylic acid?

The canonical SMILES for 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]sulfanylpiperidine-1-carboxylic acid is COc1ccc(Cn2nc(SC3CCN(C(=O)O)CC3)c3c(Oc4ccc(N)cc4F)ccnc32)cc1.

What is the InChIKey of 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]sulfanylpiperidine-1-carboxylic acid?

The InChIKey is SDILRHWDVIWKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4S/c1-35-18-5-2-16(3-6-18)15-32-24-23(25(30-32)37-19-9-12-31(13-10-19)26(33)34)22(8-11-29-24)36-21-7-4-17(28)14-20(21)27/h2-8,11,14,19H,9-10,12-13,15,28H2,1H3,(H,33,34).

What are the key properties of 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]sulfanylpiperidine-1-carboxylic acid?

4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]sulfanylpiperidine-1-carboxylic acid has a molecular weight of 523.59 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]sulfanylpiperidine-1-carboxylic acid is sourced from PubChem (CID 67220934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).