[(3R)-3-[[4-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate

C33H33F3N8O5 — CID 118623419

IUPAC[(3R)-3-[[4-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCCN(OC(=O)C(F)(F)F)C3)c3c(Oc4ccc(C(=O)Nc5cc(C)n(C)n5)cc4)ccnc32)cc1
InChIInChI=1S/C33H33F3N8O5/c1-20-17-27(40-42(20)2)39-31(45)22-8-12-25(13-9-22)48-26-14-15-37-30-28(26)29(41-44(30)18-21-6-10-24(47-3)11-7-21)38-23-5-4-16-43(19-23)49-32(46)33(34,35)36/h6-15,17,23H,4-5,16,18-19H2,1-3H3,(H,38,41)(H,39,40,45)/t23-/m1/s1
InChIKeyPXIKPWKLLBCTBV-HSZRJFAPSA-N
MW678.67 g/mol
LogP5.47
Rot. Bonds10

About [(3R)-3-[[4-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate

[(3R)-3-[[4-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 118623419) has the molecular formula C33H33F3N8O5 and a molecular weight of 678.67 g/mol. Its IUPAC name is [(3R)-3-[[4-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-3-[[4-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID118623419
Molecular FormulaC33H33F3N8O5
Molecular Weight678.67 g/mol
Exact Mass678.25
IUPAC Name[(3R)-3-[[4-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCCN(OC(=O)C(F)(F)F)C3)c3c(Oc4ccc(C(=O)Nc5cc(C)n(C)n5)cc4)ccnc32)cc1
InChIInChI=1S/C33H33F3N8O5/c1-20-17-27(40-42(20)2)39-31(45)22-8-12-25(13-9-22)48-26-14-15-37-30-28(26)29(41-44(30)18-21-6-10-24(47-3)11-7-21)38-23-5-4-16-43(19-23)49-32(46)33(34,35)36/h6-15,17,23H,4-5,16,18-19H2,1-3H3,(H,38,41)(H,39,40,45)/t23-/m1/s1
InChIKeyPXIKPWKLLBCTBV-HSZRJFAPSA-N
XLogP5.47
TPSA137.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.67
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(3R)-3-[[4-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[4-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-3-[[4-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate (CID 118623419) is [(3R)-3-[[4-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-3-[[4-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-3-[[4-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate is COc1ccc(Cn2nc(N[C@@H]3CCCN(OC(=O)C(F)(F)F)C3)c3c(Oc4ccc(C(=O)Nc5cc(C)n(C)n5)cc4)ccnc32)cc1.
What is the InChIKey of [(3R)-3-[[4-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is PXIKPWKLLBCTBV-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H33F3N8O5/c1-20-17-27(40-42(20)2)39-31(45)22-8-12-25(13-9-22)48-26-14-15-37-30-28(26)29(41-44(30)18-21-6-10-24(47-3)11-7-21)38-23-5-4-16-43(19-23)49-32(46)33(34,35)36/h6-15,17,23H,4-5,16,18-19H2,1-3H3,(H,38,41)(H,39,40,45)/t23-/m1/s1.
What are the key properties of [(3R)-3-[[4-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate?
[(3R)-3-[[4-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 678.67 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[4-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 118623419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).