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

C52H46F6N12O7 — CID 158352750

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

4-[3-(2-methoxyethylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-(2-methoxyethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 158352750) has the molecular formula C52H46F6N12O7 and a molecular weight of 1065.00 g/mol. Its IUPAC name is 4-[3-(2-methoxyethylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-(2-methoxyethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-(2-methoxyethylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-(2-methoxyethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 158352750
• Molecular Formula: C52H46F6N12O7
• Molecular Weight: 1065.00 g/mol
• Exact Mass: 1064.35
• IUPAC Name: 4-[3-(2-methoxyethylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-(2-methoxyethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: COCCNc1n[nH]c2nccc(Oc3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.COCCNc1nn(Cc2ccc(OC)cc2)c2nccc(Oc3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
• InChI: InChI=1S/C30H27F3N6O4.C22H19F3N6O3/c1-41-16-15-35-27-26-24(12-14-36-28(26)39(38-27)18-19-3-7-22(42-2)8-4-19)43-23-9-5-20(6-10-23)29(40)37-25-17-21(11-13-34-25)30(31,32)33;1-33-11-10-28-20-18-16(7-9-27-19(18)30-31-20)34-15-4-2-13(3-5-15)21(32)29-17-12-14(6-8-26-17)22(23,24)25/h3-14,17H,15-16,18H2,1-2H3,(H,35,38)(H,34,37,40);2-9,12H,10-11H2,1H3,(H,26,29,32)(H2,27,28,30,31)
• InChIKey: GSNABCMRJZWXTE-UHFFFAOYSA-N
• XLogP: 10.48
• TPSA: 226.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.00
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3-(2-methoxyethylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-(2-methoxyethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 158352750) is 4-[3-(2-methoxyethylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-(2-methoxyethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

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

The canonical SMILES for 4-[3-(2-methoxyethylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-(2-methoxyethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COCCNc1n[nH]c2nccc(Oc3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.COCCNc1nn(Cc2ccc(OC)cc2)c2nccc(Oc3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.

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

The InChIKey is GSNABCMRJZWXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O4.C22H19F3N6O3/c1-41-16-15-35-27-26-24(12-14-36-28(26)39(38-27)18-19-3-7-22(42-2)8-4-19)43-23-9-5-20(6-10-23)29(40)37-25-17-21(11-13-34-25)30(31,32)33;1-33-11-10-28-20-18-16(7-9-27-19(18)30-31-20)34-15-4-2-13(3-5-15)21(32)29-17-12-14(6-8-26-17)22(23,24)25/h3-14,17H,15-16,18H2,1-2H3,(H,35,38)(H,34,37,40);2-9,12H,10-11H2,1H3,(H,26,29,32)(H2,27,28,30,31).

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

4-[3-(2-methoxyethylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-(2-methoxyethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 1065.00 g/mol, XLogP of 10.48, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-methoxyethylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-(2-methoxyethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 158352750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).