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

C26H26F2N6O4 — CID 68512972

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

4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-3-fluoropiperidine-1-carboxylic acid (PubChem CID 68512972) has the molecular formula C26H26F2N6O4 and a molecular weight of 524.53 g/mol. Its IUPAC name is 4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-3-fluoropiperidine-1-carboxylic acid
• PubChem CID: 68512972
• Molecular Formula: C26H26F2N6O4
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.20
• IUPAC Name: 4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-3-fluoropiperidine-1-carboxylic acid
• SMILES: COc1ccc(Cn2nc(NC3CCN(C(=O)O)CC3F)c3c(Oc4ccc(N)cc4F)ccnc32)cc1
• InChI: InChI=1S/C26H26F2N6O4/c1-37-17-5-2-15(3-6-17)13-34-25-23(22(8-10-30-25)38-21-7-4-16(29)12-18(21)27)24(32-34)31-20-9-11-33(26(35)36)14-19(20)28/h2-8,10,12,19-20H,9,11,13-14,29H2,1H3,(H,31,32)(H,35,36)
• InChIKey: WLQFCRRAELAEES-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 127.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
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]amino]-3-fluoropiperidine-1-carboxylic acid?

The IUPAC name of 4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-3-fluoropiperidine-1-carboxylic acid (CID 68512972) is 4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-3-fluoropiperidine-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]amino]-3-fluoropiperidine-1-carboxylic acid?

The canonical SMILES for 4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-3-fluoropiperidine-1-carboxylic acid is COc1ccc(Cn2nc(NC3CCN(C(=O)O)CC3F)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]amino]-3-fluoropiperidine-1-carboxylic acid?

The InChIKey is WLQFCRRAELAEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O4/c1-37-17-5-2-15(3-6-17)13-34-25-23(22(8-10-30-25)38-21-7-4-16(29)12-18(21)27)24(32-34)31-20-9-11-33(26(35)36)14-19(20)28/h2-8,10,12,19-20H,9,11,13-14,29H2,1H3,(H,31,32)(H,35,36).

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

4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 524.53 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 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]amino]-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 68512972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).