N-(5-ethyl-1,3-thiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetate

C33H34F3N7O5S — CID 118623521

IUPACN-(5-ethyl-1,3-thiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetate
SMILESCCc1cnc(NC(=O)c2ccc(Oc3ccnc4c3c(N[C@@H]3CCC[NH2+]C3)nn4Cc3ccc(OC)cc3)cc2)s1.O=C([O-])C(F)(F)F
InChIInChI=1S/C31H33N7O3S.C2HF3O2/c1-3-25-18-34-31(42-25)36-30(39)21-8-12-24(13-9-21)41-26-14-16-33-29-27(26)28(35-22-5-4-15-32-17-22)37-38(29)19-20-6-10-23(40-2)11-7-20;3-2(4,5)1(6)7/h6-14,16,18,22,32H,3-5,15,17,19H2,1-2H3,(H,35,37)(H,34,36,39);(H,6,7)/t22-;/m1./s1
InChIKeyQCJXPMKEUJCSMR-VZYDHVRKSA-N
MW697.74 g/mol
LogP3.99
Rot. Bonds10

About N-(5-ethyl-1,3-thiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetate

N-(5-ethyl-1,3-thiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetate (PubChem CID 118623521) has the molecular formula C33H34F3N7O5S and a molecular weight of 697.74 g/mol. Its IUPAC name is N-(5-ethyl-1,3-thiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-(5-ethyl-1,3-thiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetate
PubChem CID118623521
Molecular FormulaC33H34F3N7O5S
Molecular Weight697.74 g/mol
Exact Mass697.23
IUPAC NameN-(5-ethyl-1,3-thiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetate
SMILESCCc1cnc(NC(=O)c2ccc(Oc3ccnc4c3c(N[C@@H]3CCC[NH2+]C3)nn4Cc3ccc(OC)cc3)cc2)s1.O=C([O-])C(F)(F)F
InChIInChI=1S/C31H33N7O3S.C2HF3O2/c1-3-25-18-34-31(42-25)36-30(39)21-8-12-24(13-9-21)41-26-14-16-33-29-27(26)28(35-22-5-4-15-32-17-22)37-38(29)19-20-6-10-23(40-2)11-7-20;3-2(4,5)1(6)7/h6-14,16,18,22,32H,3-5,15,17,19H2,1-2H3,(H,35,37)(H,34,36,39);(H,6,7)/t22-;/m1./s1
InChIKeyQCJXPMKEUJCSMR-VZYDHVRKSA-N
XLogP3.99
TPSA159.93 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.74
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-(5-ethyl-1,3-thiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetate with MolForge

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Related Compounds

4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetate
CID 118623151
[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 118623157
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-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
CID 118623242
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
[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-imidazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 118623281
4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623383
4-[1-[(4-methoxyphenyl)methyl]-3-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623384
4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623393
4-[1-[(4-methoxyphenyl)methyl]-3-(pyrrolidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623396

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3-thiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetate?
The IUPAC name of N-(5-ethyl-1,3-thiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetate (CID 118623521) is N-(5-ethyl-1,3-thiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetate.
What is the SMILES notation for N-(5-ethyl-1,3-thiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetate?
The canonical SMILES for N-(5-ethyl-1,3-thiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetate is CCc1cnc(NC(=O)c2ccc(Oc3ccnc4c3c(N[C@@H]3CCC[NH2+]C3)nn4Cc3ccc(OC)cc3)cc2)s1.O=C([O-])C(F)(F)F.
What is the InChIKey of N-(5-ethyl-1,3-thiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetate?
The InChIKey is QCJXPMKEUJCSMR-VZYDHVRKSA-N. The full InChI is InChI=1S/C31H33N7O3S.C2HF3O2/c1-3-25-18-34-31(42-25)36-30(39)21-8-12-24(13-9-21)41-26-14-16-33-29-27(26)28(35-22-5-4-15-32-17-22)37-38(29)19-20-6-10-23(40-2)11-7-20;3-2(4,5)1(6)7/h6-14,16,18,22,32H,3-5,15,17,19H2,1-2H3,(H,35,37)(H,34,36,39);(H,6,7)/t22-;/m1./s1.
What are the key properties of N-(5-ethyl-1,3-thiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetate?
N-(5-ethyl-1,3-thiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetate has a molecular weight of 697.74 g/mol, XLogP of 3.99, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3-thiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 118623521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).