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

C60H58F6N16O5 — CID 159873727

IUPAC4-[[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCC(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Nc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1.CCC(=O)N1CC[C@@H](Nc2nn(Cc3ccc(OC)cc3)c3nccc(Nc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1
InChIInChI=1S/C34H33F3N8O3.C26H25F3N8O2/c1-3-29(46)44-17-14-25(20-44)41-31-30-27(13-16-39-32(30)45(43-31)19-21-4-10-26(48-2)11-5-21)40-24-8-6-22(7-9-24)33(47)42-28-18-23(12-15-38-28)34(35,36)37;1-2-21(38)37-12-9-18(14-37)33-24-22-19(8-11-31-23(22)35-36-24)32-17-5-3-15(4-6-17)25(39)34-20-13-16(7-10-30-20)26(27,28)29/h4-13,15-16,18,25H,3,14,17,19-20H2,1-2H3,(H,39,40)(H,41,43)(H,38,42,47);3-8,10-11,13,18H,2,9,12,14H2,1H3,(H,30,34,39)(H3,31,32,33,35,36)/t25-;18-/m11/s1
InChIKeyNSQDHLHOYTWYNG-OFEDDJSKSA-N
MW1197.22 g/mol
LogP11.11
Rot. Bonds17

About 4-[[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-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]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 159873727) has the molecular formula C60H58F6N16O5 and a molecular weight of 1197.22 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]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID159873727
Molecular FormulaC60H58F6N16O5
Molecular Weight1197.22 g/mol
Exact Mass1196.47
IUPAC Name4-[[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCC(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Nc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1.CCC(=O)N1CC[C@@H](Nc2nn(Cc3ccc(OC)cc3)c3nccc(Nc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1
InChIInChI=1S/C34H33F3N8O3.C26H25F3N8O2/c1-3-29(46)44-17-14-25(20-44)41-31-30-27(13-16-39-32(30)45(43-31)19-21-4-10-26(48-2)11-5-21)40-24-8-6-22(7-9-24)33(47)42-28-18-23(12-15-38-28)34(35,36)37;1-2-21(38)37-12-9-18(14-37)33-24-22-19(8-11-31-23(22)35-36-24)32-17-5-3-15(4-6-17)25(39)34-20-13-16(7-10-30-20)26(27,28)29/h4-13,15-16,18,25H,3,14,17,19-20H2,1-2H3,(H,39,40)(H,41,43)(H,38,42,47);3-8,10-11,13,18H,2,9,12,14H2,1H3,(H,30,34,39)(H3,31,32,33,35,36)/t25-;18-/m11/s1
InChIKeyNSQDHLHOYTWYNG-OFEDDJSKSA-N
XLogP11.11
TPSA254.23 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001197.22
LogP ≤ 511.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

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

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Related Compounds

5-[14-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-14-oxotetradecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171482731
5-[18-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-18-oxooctadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171482738
5-[12-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-12-oxododecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171482741
5-[16-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-16-oxohexadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171482743
5-[8-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-8-oxooctoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172442696
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
5-[7-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxoheptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172460105
5-[10-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-10-oxodecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172462994
US20240368194, Example 33
CID 172494536
US20240368194, Example 36
CID 172494616

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]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-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]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 159873727) is 4-[[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-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]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-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]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCC(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Nc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1.CCC(=O)N1CC[C@@H](Nc2nn(Cc3ccc(OC)cc3)c3nccc(Nc4ccc(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]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is NSQDHLHOYTWYNG-OFEDDJSKSA-N. The full InChI is InChI=1S/C34H33F3N8O3.C26H25F3N8O2/c1-3-29(46)44-17-14-25(20-44)41-31-30-27(13-16-39-32(30)45(43-31)19-21-4-10-26(48-2)11-5-21)40-24-8-6-22(7-9-24)33(47)42-28-18-23(12-15-38-28)34(35,36)37;1-2-21(38)37-12-9-18(14-37)33-24-22-19(8-11-31-23(22)35-36-24)32-17-5-3-15(4-6-17)25(39)34-20-13-16(7-10-30-20)26(27,28)29/h4-13,15-16,18,25H,3,14,17,19-20H2,1-2H3,(H,39,40)(H,41,43)(H,38,42,47);3-8,10-11,13,18H,2,9,12,14H2,1H3,(H,30,34,39)(H3,31,32,33,35,36)/t25-;18-/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]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-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]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 1197.22 g/mol, XLogP of 11.11, 17 rotatable bonds, 7 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]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 159873727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).