4-[3-[(3R)-3-aminopiperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C32H30F3N7O3 — CID 118623402

About 4-[3-[(3R)-3-aminopiperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[3-[(3R)-3-aminopiperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118623402) has the molecular formula C32H30F3N7O3 and a molecular weight of 617.63 g/mol. Its IUPAC name is 4-[3-[(3R)-3-aminopiperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-[(3R)-3-aminopiperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 118623402
• Molecular Formula: C32H30F3N7O3
• Molecular Weight: 617.63 g/mol
• Exact Mass: 617.24
• IUPAC Name: 4-[3-[(3R)-3-aminopiperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: COc1ccc(Cn2nc(N3CCC[C@@H](N)C3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1
• InChI: InChI=1S/C32H30F3N7O3/c1-44-24-8-4-20(5-9-24)18-42-29-28(30(40-42)41-16-2-3-23(36)19-41)26(13-15-38-29)45-25-10-6-21(7-11-25)31(43)39-27-17-22(12-14-37-27)32(33,34)35/h4-15,17,23H,2-3,16,18-19,36H2,1H3,(H,37,39,43)/t23-/m1/s1
• InChIKey: GPMXITWUWRCOQW-HSZRJFAPSA-N
• XLogP: 5.87
• TPSA: 120.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.63
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R)-3-aminopiperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[3-[(3R)-3-aminopiperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118623402) is 4-[3-[(3R)-3-aminopiperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[3-[(3R)-3-aminopiperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[3-[(3R)-3-aminopiperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COc1ccc(Cn2nc(N3CCC[C@@H](N)C3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1.

What is the InChIKey of 4-[3-[(3R)-3-aminopiperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is GPMXITWUWRCOQW-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H30F3N7O3/c1-44-24-8-4-20(5-9-24)18-42-29-28(30(40-42)41-16-2-3-23(36)19-41)26(13-15-38-29)45-25-10-6-21(7-11-25)31(43)39-27-17-22(12-14-37-27)32(33,34)35/h4-15,17,23H,2-3,16,18-19,36H2,1H3,(H,37,39,43)/t23-/m1/s1.

What are the key properties of 4-[3-[(3R)-3-aminopiperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[3-[(3R)-3-aminopiperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 617.63 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(3R)-3-aminopiperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118623402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).