5-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid

C28H31FN6O3 — CID 135205259

About 5-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid

5-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid (PubChem CID 135205259) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is 5-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid
• PubChem CID: 135205259
• Molecular Formula: C28H31FN6O3
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.24
• IUPAC Name: 5-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid
• SMILES: COc1ccc(Cn2nc(NC3CCC(C)N(C(=O)O)C3)c3c(-c4ccc(CN)c(F)c4)ccnc32)cc1
• InChI: InChI=1S/C28H31FN6O3/c1-17-3-8-21(16-34(17)28(36)37)32-26-25-23(19-6-7-20(14-30)24(29)13-19)11-12-31-27(25)35(33-26)15-18-4-9-22(38-2)10-5-18/h4-7,9-13,17,21H,3,8,14-16,30H2,1-2H3,(H,32,33)(H,36,37)
• InChIKey: SIWFJIXRSXAHNN-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 118.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid?

The IUPAC name of 5-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid (CID 135205259) is 5-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid.

What is the SMILES notation for 5-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid?

The canonical SMILES for 5-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid is COc1ccc(Cn2nc(NC3CCC(C)N(C(=O)O)C3)c3c(-c4ccc(CN)c(F)c4)ccnc32)cc1.

What is the InChIKey of 5-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid?

The InChIKey is SIWFJIXRSXAHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-17-3-8-21(16-34(17)28(36)37)32-26-25-23(19-6-7-20(14-30)24(29)13-19)11-12-31-27(25)35(33-26)15-18-4-9-22(38-2)10-5-18/h4-7,9-13,17,21H,3,8,14-16,30H2,1-2H3,(H,32,33)(H,36,37).

What are the key properties of 5-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid?

5-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid has a molecular weight of 518.59 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 135205259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).