[4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone;2,2,2-trifluoroacetate

C34H36F6N6O5 — CID 118623547

IUPAC[4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone;2,2,2-trifluoroacetate
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCC[NH2+]C3)c3c(Oc4ccc(C(=O)N5CCCC(C(F)(F)F)C5)cc4)ccnc32)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C32H35F3N6O3.C2HF3O2/c1-43-25-10-6-21(7-11-25)19-41-30-28(29(39-41)38-24-5-2-15-36-18-24)27(14-16-37-30)44-26-12-8-22(9-13-26)31(42)40-17-3-4-23(20-40)32(33,34)35;3-2(4,5)1(6)7/h6-14,16,23-24,36H,2-5,15,17-20H2,1H3,(H,38,39);(H,6,7)/t23?,24-;/m1./s1
InChIKeyMPGDLAUPTBYRSR-RETUOTIWSA-N
MW722.69 g/mol
LogP4.13
Rot. Bonds8

About [4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone;2,2,2-trifluoroacetate

[4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone;2,2,2-trifluoroacetate (PubChem CID 118623547) has the molecular formula C34H36F6N6O5 and a molecular weight of 722.69 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]oxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone;2,2,2-trifluoroacetate
PubChem CID118623547
Molecular FormulaC34H36F6N6O5
Molecular Weight722.69 g/mol
Exact Mass722.27
IUPAC Name[4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone;2,2,2-trifluoroacetate
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCC[NH2+]C3)c3c(Oc4ccc(C(=O)N5CCCC(C(F)(F)F)C5)cc4)ccnc32)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C32H35F3N6O3.C2HF3O2/c1-43-25-10-6-21(7-11-25)19-41-30-28(29(39-41)38-24-5-2-15-36-18-24)27(14-16-37-30)44-26-12-8-22(9-13-26)31(42)40-17-3-4-23(20-40)32(33,34)35;3-2(4,5)1(6)7/h6-14,16,23-24,36H,2-5,15,17-20H2,1H3,(H,38,39);(H,6,7)/t23?,24-;/m1./s1
InChIKeyMPGDLAUPTBYRSR-RETUOTIWSA-N
XLogP4.13
TPSA138.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.69
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone;2,2,2-trifluoroacetate with MolForge

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]benzamide
CID 91299904
N-[4-methyl-3-(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146555613
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
N-[4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146555677
4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzamide
CID 146556093
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
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
[3-[4-Amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 118494399
4-(difluoromethoxy)-2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]benzamide
CID 118537218
Tert-butyl 4-[2-(4-ethoxyphenyl)-6-{[4-(methoxycarbonyl)phenyl]carbamoyl}pyrazolo[1,5-A]pyrimidin-5-YL]piperidine-1-carboxylate
CID 16009105

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]oxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone;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]oxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone;2,2,2-trifluoroacetate (CID 118623547) is [4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone;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]oxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone;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]oxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone;2,2,2-trifluoroacetate is COc1ccc(Cn2nc(N[C@@H]3CCC[NH2+]C3)c3c(Oc4ccc(C(=O)N5CCCC(C(F)(F)F)C5)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]oxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone;2,2,2-trifluoroacetate?
The InChIKey is MPGDLAUPTBYRSR-RETUOTIWSA-N. The full InChI is InChI=1S/C32H35F3N6O3.C2HF3O2/c1-43-25-10-6-21(7-11-25)19-41-30-28(29(39-41)38-24-5-2-15-36-18-24)27(14-16-37-30)44-26-12-8-22(9-13-26)31(42)40-17-3-4-23(20-40)32(33,34)35;3-2(4,5)1(6)7/h6-14,16,23-24,36H,2-5,15,17-20H2,1H3,(H,38,39);(H,6,7)/t23?,24-;/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]oxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone;2,2,2-trifluoroacetate?
[4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone;2,2,2-trifluoroacetate has a molecular weight of 722.69 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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]oxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone;2,2,2-trifluoroacetate is sourced from PubChem (CID 118623547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).