tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate

C35H36F3N7O5S — CID 154402702

IUPACtert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5ncc(C(F)(F)F)s5)cc4)ccnc32)cc1
InChIInChI=1S/C35H36F3N7O5S/c1-34(2,3)50-33(47)44-17-5-6-23(20-44)41-29-28-26(15-16-39-30(28)45(43-29)19-21-7-11-24(48-4)12-8-21)49-25-13-9-22(10-14-25)31(46)42-32-40-18-27(51-32)35(36,37)38/h7-16,18,23H,5-6,17,19-20H2,1-4H3,(H,41,43)(H,40,42,46)/t23-/m1/s1
InChIKeyXBTBKTYOWFUTJI-HSZRJFAPSA-N
MW723.78 g/mol
LogP7.82
Rot. Bonds9

About tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 154402702) has the molecular formula C35H36F3N7O5S and a molecular weight of 723.78 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
PubChem CID154402702
Molecular FormulaC35H36F3N7O5S
Molecular Weight723.78 g/mol
Exact Mass723.25
IUPAC Nametert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5ncc(C(F)(F)F)s5)cc4)ccnc32)cc1
InChIInChI=1S/C35H36F3N7O5S/c1-34(2,3)50-33(47)44-17-5-6-23(20-44)41-29-28-26(15-16-39-30(28)45(43-29)19-21-7-11-24(48-4)12-8-21)49-25-13-9-22(10-14-25)31(46)42-32-40-18-27(51-32)35(36,37)38/h7-16,18,23H,5-6,17,19-20H2,1-4H3,(H,41,43)(H,40,42,46)/t23-/m1/s1
InChIKeyXBTBKTYOWFUTJI-HSZRJFAPSA-N
XLogP7.82
TPSA132.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.78
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

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
[(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
4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623198
4-[[3-[(1-propanoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623200
4-[[3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623225
4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623236
4-[[3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623237
4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
CID 118623242
4-[(3-{[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino}-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623246
4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1H-imidazol-2-yl)benzamide;2,2,2-trifluoroacetate
CID 118623278
[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-imidazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 118623281
4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623383

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (CID 154402702) is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate is COc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5ncc(C(F)(F)F)s5)cc4)ccnc32)cc1.
What is the InChIKey of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?
The InChIKey is XBTBKTYOWFUTJI-HSZRJFAPSA-N. The full InChI is InChI=1S/C35H36F3N7O5S/c1-34(2,3)50-33(47)44-17-5-6-23(20-44)41-29-28-26(15-16-39-30(28)45(43-29)19-21-7-11-24(48-4)12-8-21)49-25-13-9-22(10-14-25)31(46)42-32-40-18-27(51-32)35(36,37)38/h7-16,18,23H,5-6,17,19-20H2,1-4H3,(H,41,43)(H,40,42,46)/t23-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 723.78 g/mol, XLogP of 7.82, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 154402702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).