N-(4,5-dimethyl-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 118623781

IUPACN-(4,5-dimethyl-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
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCC[NH2+]C3)c3c(Oc4ccc(C(=O)Nc5nc(C)c(C)s5)cc4)ccnc32)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C31H33N7O3S.C2HF3O2/c1-19-20(2)42-31(34-19)36-30(39)22-8-12-25(13-9-22)41-26-14-16-33-29-27(26)28(35-23-5-4-15-32-17-23)37-38(29)18-21-6-10-24(40-3)11-7-21;3-2(4,5)1(6)7/h6-14,16,23,32H,4-5,15,17-18H2,1-3H3,(H,35,37)(H,34,36,39);(H,6,7)/t23-;/m1./s1
InChIKeySHQCUHHECOEGLW-GNAFDRTKSA-N
MW697.74 g/mol
LogP4.04
Rot. Bonds9

About N-(4,5-dimethyl-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-(4,5-dimethyl-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 118623781) has the molecular formula C33H34F3N7O5S and a molecular weight of 697.74 g/mol. Its IUPAC name is N-(4,5-dimethyl-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-(4,5-dimethyl-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 CID118623781
Molecular FormulaC33H34F3N7O5S
Molecular Weight697.74 g/mol
Exact Mass697.23
IUPAC NameN-(4,5-dimethyl-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
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCC[NH2+]C3)c3c(Oc4ccc(C(=O)Nc5nc(C)c(C)s5)cc4)ccnc32)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C31H33N7O3S.C2HF3O2/c1-19-20(2)42-31(34-19)36-30(39)22-8-12-25(13-9-22)41-26-14-16-33-29-27(26)28(35-23-5-4-15-32-17-23)37-38(29)18-21-6-10-24(40-3)11-7-21;3-2(4,5)1(6)7/h6-14,16,23,32H,4-5,15,17-18H2,1-3H3,(H,35,37)(H,34,36,39);(H,6,7)/t23-;/m1./s1
InChIKeySHQCUHHECOEGLW-GNAFDRTKSA-N
XLogP4.04
TPSA159.93 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.74
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-(4,5-dimethyl-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)-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-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623274
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-(4,5-dimethyl-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-(4,5-dimethyl-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 118623781) is N-(4,5-dimethyl-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-(4,5-dimethyl-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-(4,5-dimethyl-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 COc1ccc(Cn2nc(N[C@@H]3CCC[NH2+]C3)c3c(Oc4ccc(C(=O)Nc5nc(C)c(C)s5)cc4)ccnc32)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of N-(4,5-dimethyl-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 SHQCUHHECOEGLW-GNAFDRTKSA-N. The full InChI is InChI=1S/C31H33N7O3S.C2HF3O2/c1-19-20(2)42-31(34-19)36-30(39)22-8-12-25(13-9-22)41-26-14-16-33-29-27(26)28(35-23-5-4-15-32-17-23)37-38(29)18-21-6-10-24(40-3)11-7-21;3-2(4,5)1(6)7/h6-14,16,23,32H,4-5,15,17-18H2,1-3H3,(H,35,37)(H,34,36,39);(H,6,7)/t23-;/m1./s1.
What are the key properties of N-(4,5-dimethyl-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-(4,5-dimethyl-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 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-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 118623781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).