4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid

C31H31F3N8O5S — CID 118623877

IUPAC4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCCNC3)c3c(Oc4ccc(C(=O)Nc5nnc(C)s5)cc4)ccnc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H30N8O3S.C2HF3O2/c1-18-34-35-29(41-18)33-28(38)20-7-11-23(12-8-20)40-24-13-15-31-27-25(24)26(32-21-4-3-14-30-16-21)36-37(27)17-19-5-9-22(39-2)10-6-19;3-2(4,5)1(6)7/h5-13,15,21,30H,3-4,14,16-17H2,1-2H3,(H,32,36)(H,33,35,38);(H,6,7)/t21-;/m1./s1
InChIKeyFHCOLPUXLVUUPS-ZMBIFBSDSA-N
MW684.70 g/mol
LogP5.49
Rot. Bonds9

About 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid

4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 118623877) has the molecular formula C31H31F3N8O5S and a molecular weight of 684.70 g/mol. Its IUPAC name is 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID118623877
Molecular FormulaC31H31F3N8O5S
Molecular Weight684.70 g/mol
Exact Mass684.21
IUPAC Name4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCCNC3)c3c(Oc4ccc(C(=O)Nc5nnc(C)s5)cc4)ccnc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H30N8O3S.C2HF3O2/c1-18-34-35-29(41-18)33-28(38)20-7-11-23(12-8-20)40-24-13-15-31-27-25(24)26(32-21-4-3-14-30-16-21)36-37(27)17-19-5-9-22(39-2)10-6-19;3-2(4,5)1(6)7/h5-13,15,21,30H,3-4,14,16-17H2,1-2H3,(H,32,36)(H,33,35,38);(H,6,7)/t21-;/m1./s1
InChIKeyFHCOLPUXLVUUPS-ZMBIFBSDSA-N
XLogP5.49
TPSA165.41 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.70
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid (CID 118623877) is 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid is COc1ccc(Cn2nc(N[C@@H]3CCCNC3)c3c(Oc4ccc(C(=O)Nc5nnc(C)s5)cc4)ccnc32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is FHCOLPUXLVUUPS-ZMBIFBSDSA-N. The full InChI is InChI=1S/C29H30N8O3S.C2HF3O2/c1-18-34-35-29(41-18)33-28(38)20-7-11-23(12-8-20)40-24-13-15-31-27-25(24)26(32-21-4-3-14-30-16-21)36-37(27)17-19-5-9-22(39-2)10-6-19;3-2(4,5)1(6)7/h5-13,15,21,30H,3-4,14,16-17H2,1-2H3,(H,32,36)(H,33,35,38);(H,6,7)/t21-;/m1./s1.
What are the key properties of 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid?
4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 684.70 g/mol, XLogP of 5.49, 9 rotatable bonds, 4 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-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118623877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).