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

C24H22F3N7O2 — CID 118623608

IUPAC4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESO=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCCNC4)c23)cc1
InChIInChI=1S/C24H22F3N7O2/c25-24(26,27)15-7-10-29-19(12-15)32-23(35)14-3-5-17(6-4-14)36-18-8-11-30-21-20(18)22(34-33-21)31-16-2-1-9-28-13-16/h3-8,10-12,16,28H,1-2,9,13H2,(H,29,32,35)(H2,30,31,33,34)/t16-/m1/s1
InChIKeyGCRGUOSFJZTMHK-MRXNPFEDSA-N
MW497.48 g/mol
LogP4.58
Rot. Bonds6

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

4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118623608) has the molecular formula C24H22F3N7O2 and a molecular weight of 497.48 g/mol. Its IUPAC name is 4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID118623608
Molecular FormulaC24H22F3N7O2
Molecular Weight497.48 g/mol
Exact Mass497.18
IUPAC Name4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESO=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCCNC4)c23)cc1
InChIInChI=1S/C24H22F3N7O2/c25-24(26,27)15-7-10-29-19(12-15)32-23(35)14-3-5-17(6-4-14)36-18-8-11-30-21-20(18)22(34-33-21)31-16-2-1-9-28-13-16/h3-8,10-12,16,28H,1-2,9,13H2,(H,29,32,35)(H2,30,31,33,34)/t16-/m1/s1
InChIKeyGCRGUOSFJZTMHK-MRXNPFEDSA-N
XLogP4.58
TPSA116.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[3-(piperidin-3-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyridin-2-ylbenzamide
CID 118623845
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-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118624570
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-piperidin-1-yl-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 126624767
N-[(3R)-piperidin-3-yl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine
CID 118624583
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-(2-methyl-4-phenoxyphenoxy)-N-[(3R)-piperidin-3-yl]-1H-pyrazolo[3,4-b]pyridin-3-amine
CID 118623628
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-[[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-[(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
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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118623608) is 4-[[3-[[(3R)-piperidin-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-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is O=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCCNC4)c23)cc1.
What is the InChIKey of 4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is GCRGUOSFJZTMHK-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H22F3N7O2/c25-24(26,27)15-7-10-29-19(12-15)32-23(35)14-3-5-17(6-4-14)36-18-8-11-30-21-20(18)22(34-33-21)31-16-2-1-9-28-13-16/h3-8,10-12,16,28H,1-2,9,13H2,(H,29,32,35)(H2,30,31,33,34)/t16-/m1/s1.
What are the key properties of 4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 497.48 g/mol, XLogP of 4.58, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118623608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).