N-(1,5-dimethylpyrazol-3-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

C33H35F3N8O5 — CID 118623417

IUPACN-(1,5-dimethylpyrazol-3-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)Nc5cc(C)n(C)n5)cc4)ccnc32)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C31H34N8O3.C2HF3O2/c1-20-17-27(36-38(20)2)35-31(40)22-8-12-25(13-9-22)42-26-14-16-33-30-28(26)29(34-23-5-4-15-32-18-23)37-39(30)19-21-6-10-24(41-3)11-7-21;3-2(4,5)1(6)7/h6-14,16-17,23,32H,4-5,15,18-19H2,1-3H3,(H,34,37)(H,35,36,40);(H,6,7)/t23-;/m1./s1
InChIKeyMMYNOQWDEWHUID-GNAFDRTKSA-N
MW680.69 g/mol
LogP3.01
Rot. Bonds9

About N-(1,5-dimethylpyrazol-3-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-(1,5-dimethylpyrazol-3-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 118623417) has the molecular formula C33H35F3N8O5 and a molecular weight of 680.69 g/mol. Its IUPAC name is N-(1,5-dimethylpyrazol-3-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-(1,5-dimethylpyrazol-3-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 CID118623417
Molecular FormulaC33H35F3N8O5
Molecular Weight680.69 g/mol
Exact Mass680.27
IUPAC NameN-(1,5-dimethylpyrazol-3-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)Nc5cc(C)n(C)n5)cc4)ccnc32)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C31H34N8O3.C2HF3O2/c1-20-17-27(36-38(20)2)35-31(40)22-8-12-25(13-9-22)42-26-14-16-33-30-28(26)29(34-23-5-4-15-32-18-23)37-39(30)19-21-6-10-24(41-3)11-7-21;3-2(4,5)1(6)7/h6-14,16-17,23,32H,4-5,15,18-19H2,1-3H3,(H,34,37)(H,35,36,40);(H,6,7)/t23-;/m1./s1
InChIKeyMMYNOQWDEWHUID-GNAFDRTKSA-N
XLogP3.01
TPSA164.86 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.69
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-(1,5-dimethylpyrazol-3-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-[(4-methylpiperazin-1-yl)methyl]-N-[3-(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146555673
2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzamide
CID 146556264
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146556316
N-[2-methyl-5-(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146556592
US10307426, Example 8
CID 135378786
4-[[2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-N-phenylbenzamide
CID 72737416
Ethyl 7-(3-(4-methoxy-3-(trifluoromethyl)benzamido)phenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 24969567
N-[2-methyl-5-(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146555615
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzamide
CID 146556353
US9999619, Example 6
CID 53379677
US9777000, Example 3.52
CID 90383123
US9777000, Example 3.4
CID 90383186

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethylpyrazol-3-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-(1,5-dimethylpyrazol-3-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 118623417) is N-(1,5-dimethylpyrazol-3-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-(1,5-dimethylpyrazol-3-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-(1,5-dimethylpyrazol-3-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)Nc5cc(C)n(C)n5)cc4)ccnc32)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of N-(1,5-dimethylpyrazol-3-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 MMYNOQWDEWHUID-GNAFDRTKSA-N. The full InChI is InChI=1S/C31H34N8O3.C2HF3O2/c1-20-17-27(36-38(20)2)35-31(40)22-8-12-25(13-9-22)42-26-14-16-33-30-28(26)29(34-23-5-4-15-32-18-23)37-39(30)19-21-6-10-24(41-3)11-7-21;3-2(4,5)1(6)7/h6-14,16-17,23,32H,4-5,15,18-19H2,1-3H3,(H,34,37)(H,35,36,40);(H,6,7)/t23-;/m1./s1.
What are the key properties of N-(1,5-dimethylpyrazol-3-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-(1,5-dimethylpyrazol-3-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 680.69 g/mol, XLogP of 3.01, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethylpyrazol-3-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 118623417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).