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

C₆₀H₅₆F₆N₁₄O₇ — CID 161278927

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

4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 161278927) has the molecular formula C₆₀H₅₆F₆N₁₄O₇ and a molecular weight of 1199.19 g/mol. Its IUPAC name is 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 161278927
• Molecular Formula: C₆₀H₅₆F₆N₁₄O₇
• Molecular Weight: 1199.19 g/mol
• Exact Mass: 1198.44
• IUPAC Name: 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: CCC(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1.CCC(=O)N1CC[C@@H](Nc2nn(Cc3ccc(OC)cc3)c3nccc(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1
• InChI: InChI=1S/C34H32F3N7O4.C26H24F3N7O3/c1-3-29(45)43-17-14-24(20-43)40-31-30-27(13-16-39-32(30)44(42-31)19-21-4-8-25(47-2)9-5-21)48-26-10-6-22(7-11-26)33(46)41-28-18-23(12-15-38-28)34(35,36)37;1-2-21(37)36-12-9-17(14-36)32-24-22-19(8-11-31-23(22)34-35-24)39-18-5-3-15(4-6-18)25(38)33-20-13-16(7-10-30-20)26(27,28)29/h4-13,15-16,18,24H,3,14,17,19-20H2,1-2H3,(H,40,42)(H,38,41,46);3-8,10-11,13,17H,2,9,12,14H2,1H3,(H,30,33,38)(H2,31,32,34,35)/t24-;17-/m11/s1
• InChIKey: VEUXBUMZGQTZEH-PYOLAJMRSA-N
• XLogP: 11.21
• TPSA: 248.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.19
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 161278927) is 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-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-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCC(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1.CCC(=O)N1CC[C@@H](Nc2nn(Cc3ccc(OC)cc3)c3nccc(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1.

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

The InChIKey is VEUXBUMZGQTZEH-PYOLAJMRSA-N. The full InChI is InChI=1S/C34H32F3N7O4.C26H24F3N7O3/c1-3-29(45)43-17-14-24(20-43)40-31-30-27(13-16-39-32(30)44(42-31)19-21-4-8-25(47-2)9-5-21)48-26-10-6-22(7-11-26)33(46)41-28-18-23(12-15-38-28)34(35,36)37;1-2-21(37)36-12-9-17(14-36)32-24-22-19(8-11-31-23(22)34-35-24)39-18-5-3-15(4-6-18)25(38)33-20-13-16(7-10-30-20)26(27,28)29/h4-13,15-16,18,24H,3,14,17,19-20H2,1-2H3,(H,40,42)(H,38,41,46);3-8,10-11,13,17H,2,9,12,14H2,1H3,(H,30,33,38)(H2,31,32,34,35)/t24-;17-/m11/s1.

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

4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 1199.19 g/mol, XLogP of 11.21, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 161278927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161278927 — identifiers, structure, computed properties (public domain)

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