but-2-ynoic acid;4-[[3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C54H46F6N14O7 — CID 159903515

IUPACbut-2-ynoic acid;4-[[3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CC(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1.CC#CC(=O)O.O=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCNC4)c23)cc1
InChIInChI=1S/C27H22F3N7O3.C23H20F3N7O2.C4H4O2/c1-2-3-22(38)37-13-10-18(15-37)33-25-23-20(9-12-32-24(23)35-36-25)40-19-6-4-16(5-7-19)26(39)34-21-14-17(8-11-31-21)27(28,29)30;24-23(25,26)14-5-9-28-18(11-14)31-22(34)13-1-3-16(4-2-13)35-17-7-10-29-20-19(17)21(33-32-20)30-15-6-8-27-12-15;1-2-3-4(5)6/h4-9,11-12,14,18H,10,13,15H2,1H3,(H,31,34,39)(H2,32,33,35,36);1-5,7,9-11,15,27H,6,8,12H2,(H,28,31,34)(H2,29,30,32,33);1H3,(H,5,6)/t18-;15-;/m11./s1
InChIKeyNWGOQTATAXFUBA-QJOWLGEGSA-N
MW1117.04 g/mol
LogP8.74
Rot. Bonds12

About but-2-ynoic acid;4-[[3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

but-2-ynoic acid;4-[[3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 159903515) has the molecular formula C54H46F6N14O7 and a molecular weight of 1117.04 g/mol. Its IUPAC name is but-2-ynoic acid;4-[[3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Namebut-2-ynoic acid;4-[[3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID159903515
Molecular FormulaC54H46F6N14O7
Molecular Weight1117.04 g/mol
Exact Mass1116.36
IUPAC Namebut-2-ynoic acid;4-[[3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CC(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1.CC#CC(=O)O.O=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCNC4)c23)cc1
InChIInChI=1S/C27H22F3N7O3.C23H20F3N7O2.C4H4O2/c1-2-3-22(38)37-13-10-18(15-37)33-25-23-20(9-12-32-24(23)35-36-25)40-19-6-4-16(5-7-19)26(39)34-21-14-17(8-11-31-21)27(28,29)30;24-23(25,26)14-5-9-28-18(11-14)31-22(34)13-1-3-16(4-2-13)35-17-7-10-29-20-19(17)21(33-32-20)30-15-6-8-27-12-15;1-2-3-4(5)6/h4-9,11-12,14,18H,10,13,15H2,1H3,(H,31,34,39)(H2,32,33,35,36);1-5,7,9-11,15,27H,6,8,12H2,(H,28,31,34)(H2,29,30,32,33);1H3,(H,5,6)/t18-;15-;/m11./s1
InChIKeyNWGOQTATAXFUBA-QJOWLGEGSA-N
XLogP8.74
TPSA279.28 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001117.04
LogP ≤ 58.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze but-2-ynoic acid;4-[[3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Related Compounds

5-[6-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-6-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172445836
5-[5-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172450009
5-[4-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172450449
4-[[3-[(3S)-3-(ethylcarbamoylamino)piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623166
4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623198
4-[[3-[(1-propanoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623200
4-[[3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623225
[4-[[4-[4-[(4-cyanopyridin-2-yl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate
CID 118623228
4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623236
4-[[3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623237
4-[(3-{[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino}-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623246
4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1H-imidazol-2-yl)benzamide;2,2,2-trifluoroacetate
CID 118623278

Frequently Asked Questions

What is the IUPAC name of but-2-ynoic acid;4-[[3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of but-2-ynoic acid;4-[[3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 159903515) is but-2-ynoic acid;4-[[3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for but-2-ynoic acid;4-[[3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for but-2-ynoic acid;4-[[3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC#CC(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1.CC#CC(=O)O.O=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCNC4)c23)cc1.
What is the InChIKey of but-2-ynoic acid;4-[[3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is NWGOQTATAXFUBA-QJOWLGEGSA-N. The full InChI is InChI=1S/C27H22F3N7O3.C23H20F3N7O2.C4H4O2/c1-2-3-22(38)37-13-10-18(15-37)33-25-23-20(9-12-32-24(23)35-36-25)40-19-6-4-16(5-7-19)26(39)34-21-14-17(8-11-31-21)27(28,29)30;24-23(25,26)14-5-9-28-18(11-14)31-22(34)13-1-3-16(4-2-13)35-17-7-10-29-20-19(17)21(33-32-20)30-15-6-8-27-12-15;1-2-3-4(5)6/h4-9,11-12,14,18H,10,13,15H2,1H3,(H,31,34,39)(H2,32,33,35,36);1-5,7,9-11,15,27H,6,8,12H2,(H,28,31,34)(H2,29,30,32,33);1H3,(H,5,6)/t18-;15-;/m11./s1.
What are the key properties of but-2-ynoic acid;4-[[3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
but-2-ynoic acid;4-[[3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 1117.04 g/mol, XLogP of 8.74, 12 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynoic acid;4-[[3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 159903515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).