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

C32H30F3N7O3 — CID 118624570

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

4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118624570) has the molecular formula C32H30F3N7O3 and a molecular weight of 617.63 g/mol. Its IUPAC name is 4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 118624570
• Molecular Formula: C32H30F3N7O3
• Molecular Weight: 617.63 g/mol
• Exact Mass: 617.24
• IUPAC Name: 4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: COc1ccc(Cn2nc(NC3CCCNC3)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)19-42-30-28(29(41-42)39-23-3-2-14-36-18-23)26(13-16-38-30)45-25-10-6-21(7-11-25)31(43)40-27-17-22(12-15-37-27)32(33,34)35/h4-13,15-17,23,36H,2-3,14,18-19H2,1H3,(H,39,41)(H,37,40,43)
• InChIKey: ZZSVLAIDLSPFLL-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 115.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.63
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118624570) is 4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

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

The canonical SMILES for 4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COc1ccc(Cn2nc(NC3CCCNC3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1.

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

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

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

4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)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 6.11, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118624570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).