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

C35H37F3N8O5S — CID 118623151

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-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-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-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetate (PubChem CID 118623151) has the molecular formula C35H37F3N8O5S and a molecular weight of 738.79 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-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;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]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetate
• PubChem CID: 118623151
• Molecular Formula: C35H37F3N8O5S
• Molecular Weight: 738.79 g/mol
• Exact Mass: 738.26
• IUPAC Name: 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
• SMILES: COc1ccc(Cn2nc(N[C@@H]3CCC[NH2+]C3)c3c(Oc4ccc(C(=O)Nc5nc6c(s5)CN(C)CC6)cc4)ccnc32)cc1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C33H36N8O3S.C2HF3O2/c1-40-17-14-26-28(20-40)45-33(37-26)38-32(42)22-7-11-25(12-8-22)44-27-13-16-35-31-29(27)30(36-23-4-3-15-34-18-23)39-41(31)19-21-5-9-24(43-2)10-6-21;3-2(4,5)1(6)7/h5-13,16,23,34H,3-4,14-15,17-20H2,1-2H3,(H,36,39)(H,37,38,42);(H,6,7)/t23-;/m1./s1
• InChIKey: MSPPOOLKHBTFEY-GNAFDRTKSA-N
• XLogP: 3.41
• TPSA: 163.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.79
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-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-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetate (CID 118623151) 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-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-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-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-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-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetate is COc1ccc(Cn2nc(N[C@@H]3CCC[NH2+]C3)c3c(Oc4ccc(C(=O)Nc5nc6c(s5)CN(C)CC6)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-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetate?

The InChIKey is MSPPOOLKHBTFEY-GNAFDRTKSA-N. The full InChI is InChI=1S/C33H36N8O3S.C2HF3O2/c1-40-17-14-26-28(20-40)45-33(37-26)38-32(42)22-7-11-25(12-8-22)44-27-13-16-35-31-29(27)30(36-23-4-3-15-34-18-23)39-41(31)19-21-5-9-24(43-2)10-6-21;3-2(4,5)1(6)7/h5-13,16,23,34H,3-4,14-15,17-20H2,1-2H3,(H,36,39)(H,37,38,42);(H,6,7)/t23-;/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-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-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-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetate has a molecular weight of 738.79 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 12 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-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 118623151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).