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

C54H51ClF6N14O7 — CID 157171079

IUPAC4-[[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
SMILESCl.O=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCN(C(=O)C5CC5)C4)c23)cc1.O=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCNC4)c23)cc1.O=C(O)C1CC1
InChIInChI=1S/C27H24F3N7O3.C23H20F3N7O2.C4H6O2.ClH/c28-27(29,30)17-7-10-31-21(13-17)34-25(38)15-3-5-19(6-4-15)40-20-8-11-32-23-22(20)24(36-35-23)33-18-9-12-37(14-18)26(39)16-1-2-16;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;5-4(6)3-1-2-3;/h3-8,10-11,13,16,18H,1-2,9,12,14H2,(H,31,34,38)(H2,32,33,35,36);1-5,7,9-11,15,27H,6,8,12H2,(H,28,31,34)(H2,29,30,32,33);3H,1-2H2,(H,5,6);1H/t18-;15-;;/m11../s1
InChIKeyWLUULZQSERCLRG-ZCUFEFMESA-N
MW1157.53 g/mol
LogP9.93
Rot. Bonds14

About 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

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 (PubChem CID 157171079) has the molecular formula C54H51ClF6N14O7 and a molecular weight of 1157.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID157171079
Molecular FormulaC54H51ClF6N14O7
Molecular Weight1157.53 g/mol
Exact Mass1156.37
IUPAC Name4-[[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
SMILESCl.O=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCN(C(=O)C5CC5)C4)c23)cc1.O=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCNC4)c23)cc1.O=C(O)C1CC1
InChIInChI=1S/C27H24F3N7O3.C23H20F3N7O2.C4H6O2.ClH/c28-27(29,30)17-7-10-31-21(13-17)34-25(38)15-3-5-19(6-4-15)40-20-8-11-32-23-22(20)24(36-35-23)33-18-9-12-37(14-18)26(39)16-1-2-16;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;5-4(6)3-1-2-3;/h3-8,10-11,13,16,18H,1-2,9,12,14H2,(H,31,34,38)(H2,32,33,35,36);1-5,7,9-11,15,27H,6,8,12H2,(H,28,31,34)(H2,29,30,32,33);3H,1-2H2,(H,5,6);1H/t18-;15-;;/m11../s1
InChIKeyWLUULZQSERCLRG-ZCUFEFMESA-N
XLogP9.93
TPSA279.28 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001157.53
LogP ≤ 59.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

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
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
4-[[3-(piperidin-3-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyridin-2-ylbenzamide
CID 118623845
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
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
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
4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118624570
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-[[(3R)-1-[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide
CID 126624749
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-pyrimidin-2-ylbenzamide
CID 118623270
3-[[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide
CID 118623827

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.O=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCN(C(=O)C5CC5)C4)c23)cc1.O=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCNC4)c23)cc1.O=C(O)C1CC1.
What is the InChIKey of 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?
The InChIKey is WLUULZQSERCLRG-ZCUFEFMESA-N. The full InChI is InChI=1S/C27H24F3N7O3.C23H20F3N7O2.C4H6O2.ClH/c28-27(29,30)17-7-10-31-21(13-17)34-25(38)15-3-5-19(6-4-15)40-20-8-11-32-23-22(20)24(36-35-23)33-18-9-12-37(14-18)26(39)16-1-2-16;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;5-4(6)3-1-2-3;/h3-8,10-11,13,16,18H,1-2,9,12,14H2,(H,31,34,38)(H2,32,33,35,36);1-5,7,9-11,15,27H,6,8,12H2,(H,28,31,34)(H2,29,30,32,33);3H,1-2H2,(H,5,6);1H/t18-;15-;;/m11../s1.
What are the key properties of 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?
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 has a molecular weight of 1157.53 g/mol, XLogP of 9.93, 14 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157171079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).