[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate

C35H35F3N8O5S — CID 118623157

IUPAC[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenoxy]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)Nc5nc6c(s5)CN(C)CC6)cc4)ccnc32)cc1
InChIInChI=1S/C35H35F3N8O5S/c1-44-17-14-26-28(20-44)52-34(41-26)42-32(47)22-7-11-25(12-8-22)50-27-13-15-39-31-29(27)30(43-46(31)18-21-5-9-24(49-2)10-6-21)40-23-4-3-16-45(19-23)51-33(48)35(36,37)38/h5-13,15,23H,3-4,14,16-20H2,1-2H3,(H,40,43)(H,41,42,47)/t23-/m1/s1
InChIKeyMELMTBKTJFMRAU-HSZRJFAPSA-N
MW736.78 g/mol
LogP5.87
Rot. Bonds10

About [(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate

[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 118623157) has the molecular formula C35H35F3N8O5S and a molecular weight of 736.78 g/mol. Its IUPAC name is [(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID118623157
Molecular FormulaC35H35F3N8O5S
Molecular Weight736.78 g/mol
Exact Mass736.24
IUPAC Name[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenoxy]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)Nc5nc6c(s5)CN(C)CC6)cc4)ccnc32)cc1
InChIInChI=1S/C35H35F3N8O5S/c1-44-17-14-26-28(20-44)52-34(41-26)42-32(47)22-7-11-25(12-8-22)50-27-13-15-39-31-29(27)30(43-46(31)18-21-5-9-24(49-2)10-6-21)40-23-4-3-16-45(19-23)51-33(48)35(36,37)38/h5-13,15,23H,3-4,14,16-20H2,1-2H3,(H,40,43)(H,41,42,47)/t23-/m1/s1
InChIKeyMELMTBKTJFMRAU-HSZRJFAPSA-N
XLogP5.87
TPSA135.97 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.78
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze [(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenoxy]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-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate (CID 118623157) is [(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenoxy]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)Nc5nc6c(s5)CN(C)CC6)cc4)ccnc32)cc1.
What is the InChIKey of [(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is MELMTBKTJFMRAU-HSZRJFAPSA-N. The full InChI is InChI=1S/C35H35F3N8O5S/c1-44-17-14-26-28(20-44)52-34(41-26)42-32(47)22-7-11-25(12-8-22)50-27-13-15-39-31-29(27)30(43-46(31)18-21-5-9-24(49-2)10-6-21)40-23-4-3-16-45(19-23)51-33(48)35(36,37)38/h5-13,15,23H,3-4,14,16-20H2,1-2H3,(H,40,43)(H,41,42,47)/t23-/m1/s1.
What are the key properties of [(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate?
[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 736.78 g/mol, XLogP of 5.87, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 118623157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).