tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid

C68H76N12O11 — CID 157352321

IUPACtert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5cc(C(C)C)ccn5)cc4)ccnc32)cc1.COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)O)cc4)ccnc32)cc1
InChIInChI=1S/C38H43N7O5.C30H33N5O6/c1-24(2)27-15-18-39-32(21-27)42-36(46)26-9-13-30(14-10-26)49-31-16-19-40-35-33(31)34(43-45(35)22-25-7-11-29(48-6)12-8-25)41-28-17-20-44(23-28)37(47)50-38(3,4)5;1-30(2,3)41-29(38)34-16-14-21(18-34)32-26-25-24(40-23-11-7-20(8-12-23)28(36)37)13-15-31-27(25)35(33-26)17-19-5-9-22(39-4)10-6-19/h7-16,18-19,21,24,28H,17,20,22-23H2,1-6H3,(H,41,43)(H,39,42,46);5-13,15,21H,14,16-18H2,1-4H3,(H,32,33)(H,36,37)/t28-;21-/m11/s1
InChIKeyBHRJQGFBYDWOJP-CZEWKWIVSA-N
MW1237.43 g/mol
LogP12.87
Rot. Bonds18

About tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid

tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid (PubChem CID 157352321) has the molecular formula C68H76N12O11 and a molecular weight of 1237.43 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
PubChem CID157352321
Molecular FormulaC68H76N12O11
Molecular Weight1237.43 g/mol
Exact Mass1236.58
IUPAC Nametert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5cc(C(C)C)ccn5)cc4)ccnc32)cc1.COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)O)cc4)ccnc32)cc1
InChIInChI=1S/C38H43N7O5.C30H33N5O6/c1-24(2)27-15-18-39-32(21-27)42-36(46)26-9-13-30(14-10-26)49-31-16-19-40-35-33(31)34(43-45(35)22-25-7-11-29(48-6)12-8-25)41-28-17-20-44(23-28)37(47)50-38(3,4)5;1-30(2,3)41-29(38)34-16-14-21(18-34)32-26-25-24(40-23-11-7-20(8-12-23)28(36)37)13-15-31-27(25)35(33-26)17-19-5-9-22(39-4)10-6-19/h7-16,18-19,21,24,28H,17,20,22-23H2,1-6H3,(H,41,43)(H,39,42,46);5-13,15,21H,14,16-18H2,1-4H3,(H,32,33)(H,36,37)/t28-;21-/m11/s1
InChIKeyBHRJQGFBYDWOJP-CZEWKWIVSA-N
XLogP12.87
TPSA260.77 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001237.43
LogP ≤ 512.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid with MolForge

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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-1H-imidazol-2-yl)benzamide;2,2,2-trifluoroacetate
CID 118623278
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
4-[1-[(4-methoxyphenyl)methyl]-3-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623384
4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623393
4-[1-[(4-methoxyphenyl)methyl]-3-(pyrrolidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623396
4-[3-[(3R)-3-aminopiperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623402
N-(1,5-dimethylpyrazol-3-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetate
CID 118623417
[(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
4-[[3-[[1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623451
4-[[3-[[(3R)-1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623452
3-[[1-[(4-Methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid
CID 118623525
[4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone;2,2,2-trifluoroacetate
CID 118623547

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid?
The IUPAC name of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid (CID 157352321) is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid.
What is the SMILES notation for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid?
The canonical SMILES for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid is COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5cc(C(C)C)ccn5)cc4)ccnc32)cc1.COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)O)cc4)ccnc32)cc1.
What is the InChIKey of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid?
The InChIKey is BHRJQGFBYDWOJP-CZEWKWIVSA-N. The full InChI is InChI=1S/C38H43N7O5.C30H33N5O6/c1-24(2)27-15-18-39-32(21-27)42-36(46)26-9-13-30(14-10-26)49-31-16-19-40-35-33(31)34(43-45(35)22-25-7-11-29(48-6)12-8-25)41-28-17-20-44(23-28)37(47)50-38(3,4)5;1-30(2,3)41-29(38)34-16-14-21(18-34)32-26-25-24(40-23-11-7-20(8-12-23)28(36)37)13-15-31-27(25)35(33-26)17-19-5-9-22(39-4)10-6-19/h7-16,18-19,21,24,28H,17,20,22-23H2,1-6H3,(H,41,43)(H,39,42,46);5-13,15,21H,14,16-18H2,1-4H3,(H,32,33)(H,36,37)/t28-;21-/m11/s1.
What are the key properties of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid?
tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid has a molecular weight of 1237.43 g/mol, XLogP of 12.87, 18 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid is sourced from PubChem (CID 157352321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).