4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclopropanecarboxylic acid

C57H55F6N13O7 — CID 162179543

IUPAC4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclopropanecarboxylic acid
SMILESO=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2ccnc3[nH]nc(NC4CCCCC4)c23)cc1.O=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCCN(C(=O)C5CC5)C4)c23)cc1.O=C(O)C1CC1
InChIInChI=1S/C28H26F3N7O3.C25H23F3N6O2.C4H6O2/c29-28(30,31)18-9-11-32-22(14-18)35-26(39)16-5-7-20(8-6-16)41-21-10-12-33-24-23(21)25(37-36-24)34-19-2-1-13-38(15-19)27(40)17-3-4-17;26-25(27,28)16-10-12-29-20(14-16)32-24(35)15-6-8-18(9-7-15)36-19-11-13-30-22-21(19)23(34-33-22)31-17-4-2-1-3-5-17;5-4(6)3-1-2-3/h5-12,14,17,19H,1-4,13,15H2,(H,32,35,39)(H2,33,34,36,37);6-14,17H,1-5H2,(H,29,32,35)(H2,30,31,33,34);3H,1-2H2,(H,5,6)/t19-;;/m1../s1
InChIKeyZOVKQFHJUJHKFK-JQDLGSOUSA-N
MW1148.14 g/mol
LogP11.87
Rot. Bonds14

About 4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclopropanecarboxylic acid

4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclopropanecarboxylic acid (PubChem CID 162179543) has the molecular formula C57H55F6N13O7 and a molecular weight of 1148.14 g/mol. Its IUPAC name is 4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclopropanecarboxylic acid.

Molecular Properties

Compound Name4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclopropanecarboxylic acid
PubChem CID162179543
Molecular FormulaC57H55F6N13O7
Molecular Weight1148.14 g/mol
Exact Mass1147.43
IUPAC Name4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclopropanecarboxylic acid
SMILESO=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2ccnc3[nH]nc(NC4CCCCC4)c23)cc1.O=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCCN(C(=O)C5CC5)C4)c23)cc1.O=C(O)C1CC1
InChIInChI=1S/C28H26F3N7O3.C25H23F3N6O2.C4H6O2/c29-28(30,31)18-9-11-32-22(14-18)35-26(39)16-5-7-20(8-6-16)41-21-10-12-33-24-23(21)25(37-36-24)34-19-2-1-13-38(15-19)27(40)17-3-4-17;26-25(27,28)16-10-12-29-20(14-16)32-24(35)15-6-8-18(9-7-15)36-19-11-13-30-22-21(19)23(34-33-22)31-17-4-2-1-3-5-17;5-4(6)3-1-2-3/h5-12,14,17,19H,1-4,13,15H2,(H,32,35,39)(H2,33,34,36,37);6-14,17H,1-5H2,(H,29,32,35)(H2,30,31,33,34);3H,1-2H2,(H,5,6)/t19-;;/m1../s1
InChIKeyZOVKQFHJUJHKFK-JQDLGSOUSA-N
XLogP11.87
TPSA267.25 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001148.14
LogP ≤ 511.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze 4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclopropanecarboxylic acid with MolForge

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Related Compounds

4-[[3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclopropanecarboxylic acid;4-[[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;hydrochloride
CID 157171079
4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623608
4-[(3-piperidin-1-yl-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 126624767
N-(4-methyl-2-pyridinyl)-4-[[3-[[(3R)-1-(pyridine-2-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
CID 118623188
N-(1,3-benzothiazol-2-yl)-4-[[3-[[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
CID 118636042
4-[[3-[[1-(1-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide
CID 118623440
4-[[3-[[(3R)-1-(3-methyloxolane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide
CID 118623337
tert-butyl 4-methyl-4-[(3R)-3-[[4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 118623478
4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623160
tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
CID 118624388
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-methoxy-2-pyridinyl)benzamide
CID 118623267
4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(1,5-dimethylpyrazol-3-yl)benzamide
CID 118623610

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclopropanecarboxylic acid?
The IUPAC name of 4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclopropanecarboxylic acid (CID 162179543) is 4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclopropanecarboxylic acid.
What is the SMILES notation for 4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclopropanecarboxylic acid?
The canonical SMILES for 4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclopropanecarboxylic acid is O=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2ccnc3[nH]nc(NC4CCCCC4)c23)cc1.O=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCCN(C(=O)C5CC5)C4)c23)cc1.O=C(O)C1CC1.
What is the InChIKey of 4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclopropanecarboxylic acid?
The InChIKey is ZOVKQFHJUJHKFK-JQDLGSOUSA-N. The full InChI is InChI=1S/C28H26F3N7O3.C25H23F3N6O2.C4H6O2/c29-28(30,31)18-9-11-32-22(14-18)35-26(39)16-5-7-20(8-6-16)41-21-10-12-33-24-23(21)25(37-36-24)34-19-2-1-13-38(15-19)27(40)17-3-4-17;26-25(27,28)16-10-12-29-20(14-16)32-24(35)15-6-8-18(9-7-15)36-19-11-13-30-22-21(19)23(34-33-22)31-17-4-2-1-3-5-17;5-4(6)3-1-2-3/h5-12,14,17,19H,1-4,13,15H2,(H,32,35,39)(H2,33,34,36,37);6-14,17H,1-5H2,(H,29,32,35)(H2,30,31,33,34);3H,1-2H2,(H,5,6)/t19-;;/m1../s1.
What are the key properties of 4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclopropanecarboxylic acid?
4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclopropanecarboxylic acid has a molecular weight of 1148.14 g/mol, XLogP of 11.87, 14 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclopropanecarboxylic acid is sourced from PubChem (CID 162179543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).