tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C67H64F6N14O8 — CID 169424881

IUPACtert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1.COc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1
InChIInChI=1S/C36H36F3N7O5.C31H28F3N7O3/c1-35(2,3)51-34(48)45-18-15-25(21-45)42-31-30-28(14-17-41-32(30)46(44-31)20-22-5-9-26(49-4)10-6-22)50-27-11-7-23(8-12-27)33(47)43-29-19-24(13-16-40-29)36(37,38)39;1-43-23-6-2-19(3-7-23)18-41-29-27(28(40-41)38-22-11-13-35-17-22)25(12-15-37-29)44-24-8-4-20(5-9-24)30(42)39-26-16-21(10-14-36-26)31(32,33)34/h5-14,16-17,19,25H,15,18,20-21H2,1-4H3,(H,42,44)(H,40,43,47);2-10,12,14-16,22,35H,11,13,17-18H2,1H3,(H,38,40)(H,36,39,42)/t25-;22-/m11/s1
InChIKeyDSZUGOQYUFXDJW-XWAHEAJBSA-N
MW1307.33 g/mol
LogP13.09
Rot. Bonds18

About tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 169424881) has the molecular formula C67H64F6N14O8 and a molecular weight of 1307.33 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID169424881
Molecular FormulaC67H64F6N14O8
Molecular Weight1307.33 g/mol
Exact Mass1306.49
IUPAC Nametert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1.COc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1
InChIInChI=1S/C36H36F3N7O5.C31H28F3N7O3/c1-35(2,3)51-34(48)45-18-15-25(21-45)42-31-30-28(14-17-41-32(30)46(44-31)20-22-5-9-26(49-4)10-6-22)50-27-11-7-23(8-12-27)33(47)43-29-19-24(13-16-40-29)36(37,38)39;1-43-23-6-2-19(3-7-23)18-41-29-27(28(40-41)38-22-11-13-35-17-22)25(12-15-37-29)44-24-8-4-20(5-9-24)30(42)39-26-16-21(10-14-36-26)31(32,33)34/h5-14,16-17,19,25H,15,18,20-21H2,1-4H3,(H,42,44)(H,40,43,47);2-10,12,14-16,22,35H,11,13,17-18H2,1H3,(H,38,40)(H,36,39,42)/t25-;22-/m11/s1
InChIKeyDSZUGOQYUFXDJW-XWAHEAJBSA-N
XLogP13.09
TPSA247.95 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001307.33
LogP ≤ 513.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US20240368194, Example 33
CID 172494536
tert-butyl 4-(1-(4-methoxybenzyl)-4-(2-fluoro-4-(1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-5-carboxamido)phenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl)piperazine-1-carboxylate
CID 68509670
tert-butyl 3-(1-(4-methoxybenzyl)-4-(2-fluoro-4-(1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-5-carboxamido)phenoxy)-1H-pyrazolo[3,4-b]pyridin-3-ylamino)pyrrolidine-1-carboxylate
CID 68514288
tert-butyl 5-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 68514714
(3S*,4S*)-tert-butyl 4-(1-(4-methoxybenzyl)-4-(2-fluoro-4-(1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-5-carboxamido)phenoxy)-1H-pyrazolo[3,4-b]pyridin-3-ylamino)-3-fluoropiperidine-1-carboxylate
CID 68515169
(3R*,4S*)-tert-butyl 4-(1-(4-methoxybenzyl)-4-(2-fluoro-4-(1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-5-carboxamido)phenoxy)-1H-pyrazolo[3,4-b]pyridin-3-ylamino)-3-fluoropiperidine-1-carboxylate
CID 68515739
2-(4-(1-(4-methoxybenzyl)-3-(1-methylpiperidin-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yloxy)-3-fluorophenylamino)-N-(4-fluorophenyl)nicotinamide
CID 68516176
N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 68516399
N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 68516401
tert-butyl 6-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 68516820
Tert-butyl 3-fluoro-4-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
CID 77508230
7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 90698584

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 169424881) is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1.COc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1.
What is the InChIKey of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is DSZUGOQYUFXDJW-XWAHEAJBSA-N. The full InChI is InChI=1S/C36H36F3N7O5.C31H28F3N7O3/c1-35(2,3)51-34(48)45-18-15-25(21-45)42-31-30-28(14-17-41-32(30)46(44-31)20-22-5-9-26(49-4)10-6-22)50-27-11-7-23(8-12-27)33(47)43-29-19-24(13-16-40-29)36(37,38)39;1-43-23-6-2-19(3-7-23)18-41-29-27(28(40-41)38-22-11-13-35-17-22)25(12-15-37-29)44-24-8-4-20(5-9-24)30(42)39-26-16-21(10-14-36-26)31(32,33)34/h5-14,16-17,19,25H,15,18,20-21H2,1-4H3,(H,42,44)(H,40,43,47);2-10,12,14-16,22,35H,11,13,17-18H2,1H3,(H,38,40)(H,36,39,42)/t25-;22-/m11/s1.
What are the key properties of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 1307.33 g/mol, XLogP of 13.09, 18 rotatable bonds, 5 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-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 169424881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).