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

C33H32F3N7O5S — CID 118623524

IUPAC[(3R)-3-[[4-[4-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCCc1cnc(NC(=O)c2ccc(Oc3ccnc4c3c(N[C@@H]3CCCN(OC(=O)C(F)(F)F)C3)nn4Cc3ccc(OC)cc3)cc2)s1
InChIInChI=1S/C33H32F3N7O5S/c1-3-25-17-38-32(49-25)40-30(44)21-8-12-24(13-9-21)47-26-14-15-37-29-27(26)28(41-43(29)18-20-6-10-23(46-2)11-7-20)39-22-5-4-16-42(19-22)48-31(45)33(34,35)36/h6-15,17,22H,3-5,16,18-19H2,1-2H3,(H,39,41)(H,38,40,44)/t22-/m1/s1
InChIKeyFYOSLUGXVHCJSM-JOCHJYFZSA-N
MW695.72 g/mol
LogP6.45
Rot. Bonds11

About [(3R)-3-[[4-[4-[(5-ethyl-1,3-thiazol-2-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-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 118623524) has the molecular formula C33H32F3N7O5S and a molecular weight of 695.72 g/mol. Its IUPAC name is [(3R)-3-[[4-[4-[(5-ethyl-1,3-thiazol-2-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-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID118623524
Molecular FormulaC33H32F3N7O5S
Molecular Weight695.72 g/mol
Exact Mass695.21
IUPAC Name[(3R)-3-[[4-[4-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCCc1cnc(NC(=O)c2ccc(Oc3ccnc4c3c(N[C@@H]3CCCN(OC(=O)C(F)(F)F)C3)nn4Cc3ccc(OC)cc3)cc2)s1
InChIInChI=1S/C33H32F3N7O5S/c1-3-25-17-38-32(49-25)40-30(44)21-8-12-24(13-9-21)47-26-14-15-37-29-27(26)28(41-43(29)18-20-6-10-23(46-2)11-7-20)39-22-5-4-16-42(19-22)48-31(45)33(34,35)36/h6-15,17,22H,3-5,16,18-19H2,1-2H3,(H,39,41)(H,38,40,44)/t22-/m1/s1
InChIKeyFYOSLUGXVHCJSM-JOCHJYFZSA-N
XLogP6.45
TPSA132.73 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.72
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(3R)-3-[[4-[4-[(5-ethyl-1,3-thiazol-2-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-[(5-ethyl-1,3-thiazol-2-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-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate (CID 118623524) is [(3R)-3-[[4-[4-[(5-ethyl-1,3-thiazol-2-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-[(5-ethyl-1,3-thiazol-2-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-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate is CCc1cnc(NC(=O)c2ccc(Oc3ccnc4c3c(N[C@@H]3CCCN(OC(=O)C(F)(F)F)C3)nn4Cc3ccc(OC)cc3)cc2)s1.
What is the InChIKey of [(3R)-3-[[4-[4-[(5-ethyl-1,3-thiazol-2-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 FYOSLUGXVHCJSM-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H32F3N7O5S/c1-3-25-17-38-32(49-25)40-30(44)21-8-12-24(13-9-21)47-26-14-15-37-29-27(26)28(41-43(29)18-20-6-10-23(46-2)11-7-20)39-22-5-4-16-42(19-22)48-31(45)33(34,35)36/h6-15,17,22H,3-5,16,18-19H2,1-2H3,(H,39,41)(H,38,40,44)/t22-/m1/s1.
What are the key properties of [(3R)-3-[[4-[4-[(5-ethyl-1,3-thiazol-2-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-[(5-ethyl-1,3-thiazol-2-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 695.72 g/mol, XLogP of 6.45, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[4-[4-[(5-ethyl-1,3-thiazol-2-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 118623524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).