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

C32H33F3N8O5 — CID 118623278

IUPAC4-[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
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCC[NH2+]C3)c3c(Oc4ccc(C(=O)Nc5ncc(C)[nH]5)cc4)ccnc32)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H32N8O3.C2HF3O2/c1-19-16-33-30(34-19)36-29(39)21-7-11-24(12-8-21)41-25-13-15-32-28-26(25)27(35-22-4-3-14-31-17-22)37-38(28)18-20-5-9-23(40-2)10-6-20;3-2(4,5)1(6)7/h5-13,15-16,22,31H,3-4,14,17-18H2,1-2H3,(H,35,37)(H2,33,34,36,39);(H,6,7)/t22-;/m1./s1
InChIKeyCNCZPMOOHZMUNW-VZYDHVRKSA-N
MW666.66 g/mol
LogP3.00
Rot. Bonds9

About 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

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 (PubChem CID 118623278) has the molecular formula C32H33F3N8O5 and a molecular weight of 666.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID118623278
Molecular FormulaC32H33F3N8O5
Molecular Weight666.66 g/mol
Exact Mass666.25
IUPAC Name4-[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
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCC[NH2+]C3)c3c(Oc4ccc(C(=O)Nc5ncc(C)[nH]5)cc4)ccnc32)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H32N8O3.C2HF3O2/c1-19-16-33-30(34-19)36-29(39)21-7-11-24(12-8-21)41-25-13-15-32-28-26(25)27(35-22-4-3-14-31-17-22)37-38(28)18-20-5-9-23(40-2)10-6-20;3-2(4,5)1(6)7/h5-13,15-16,22,31H,3-4,14,17-18H2,1-2H3,(H,35,37)(H2,33,34,36,39);(H,6,7)/t22-;/m1./s1
InChIKeyCNCZPMOOHZMUNW-VZYDHVRKSA-N
XLogP3.00
TPSA175.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.66
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

N-{2-Fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]-benzyl}-4-trifluoromethoxy-benzamide
CID 121249871
4-[[2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-N-phenylbenzamide
CID 72737416
(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one
CID 25095805
US9999619, Example 6
CID 53379677
3,5-difluoro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methoxybenzamide
CID 118537136
N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 118537177
4-(difluoromethoxy)-2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]benzamide
CID 118537218
N-(6-(1-(2,2-difluoroethyl)-4-(4-methoxyphenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 118538705
4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 121471909
US11306081, Example 138
CID 137408527
2-amino-4-[[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-N-(oxan-4-yl)benzamide
CID 156304044
[2-Amino-4-[[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]phenyl]-piperazin-1-ylmethanone
CID 156304166

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(Cn2nc(N[C@@H]3CCC[NH2+]C3)c3c(Oc4ccc(C(=O)Nc5ncc(C)[nH]5)cc4)ccnc32)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is CNCZPMOOHZMUNW-VZYDHVRKSA-N. The full InChI is InChI=1S/C30H32N8O3.C2HF3O2/c1-19-16-33-30(34-19)36-29(39)21-7-11-24(12-8-21)41-25-13-15-32-28-26(25)27(35-22-4-3-14-31-17-22)37-38(28)18-20-5-9-23(40-2)10-6-20;3-2(4,5)1(6)7/h5-13,15-16,22,31H,3-4,14,17-18H2,1-2H3,(H,35,37)(H2,33,34,36,39);(H,6,7)/t22-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 666.66 g/mol, XLogP of 3.00, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118623278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).