tert-butyl (3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate

C37H43FN8O5 — CID 140885844

IUPACtert-butyl (3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate
SMILESCOc1ccc(Cn2nc(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C37H43FN8O5/c1-36(2,3)34-42-31(44-51-34)33(47)40-19-24-11-10-23(18-28(24)38)27-14-16-39-32-29(27)30(43-46(32)20-22-8-12-26(49-7)13-9-22)41-25-15-17-45(21-25)35(48)50-37(4,5)6/h8-14,16,18,25H,15,17,19-21H2,1-7H3,(H,40,47)(H,41,43)/t25-/m0/s1
InChIKeyXRIODYWLBMGQJD-VWLOTQADSA-N
MW698.80 g/mol
LogP6.33
Rot. Bonds9

About tert-butyl (3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 140885844) has the molecular formula C37H43FN8O5 and a molecular weight of 698.80 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate
PubChem CID140885844
Molecular FormulaC37H43FN8O5
Molecular Weight698.80 g/mol
Exact Mass698.33
IUPAC Nametert-butyl (3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate
SMILESCOc1ccc(Cn2nc(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C37H43FN8O5/c1-36(2,3)34-42-31(44-51-34)33(47)40-19-24-11-10-23(18-28(24)38)27-14-16-39-32-29(27)30(43-46(32)20-22-8-12-26(49-7)13-9-22)41-25-15-17-45(21-25)35(48)50-37(4,5)6/h8-14,16,18,25H,15,17,19-21H2,1-7H3,(H,40,47)(H,41,43)/t25-/m0/s1
InChIKeyXRIODYWLBMGQJD-VWLOTQADSA-N
XLogP6.33
TPSA149.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.80
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

(4S)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-4-propan-2-ylimidazolidin-2-one
CID 67034874
US12391697, Example 235
CID 156318967
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
N-[(3R)-1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide
CID 71135985
N-[[4-[3-(1-acetylpyrrolidin-3-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide
CID 135204062
5-tert-butyl-N-[[2-fluoro-4-(3-pyrrolidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 135204132
3-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(3R)-3-(3-methyl-2-oxo-1,3-diazinan-1-yl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 135204217
3-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[3-(3-methyl-2-oxo-1,3-diazinan-1-yl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 135204220
(3R)-3-[[4-[4-[[(2-tert-butyl-1,3-oxazole-4-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
CID 135204275
Tert-butyl 3-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-1-carboxylate
CID 135204277
3-[[4-[4-[[(2-Tert-butyl-1,3-oxazole-4-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
CID 135204279
2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzoic acid
CID 135204286

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate (CID 140885844) is tert-butyl (3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate is COc1ccc(Cn2nc(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)ccnc32)cc1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is XRIODYWLBMGQJD-VWLOTQADSA-N. The full InChI is InChI=1S/C37H43FN8O5/c1-36(2,3)34-42-31(44-51-34)33(47)40-19-24-11-10-23(18-28(24)38)27-14-16-39-32-29(27)30(43-46(32)20-22-8-12-26(49-7)13-9-22)41-25-15-17-45(21-25)35(48)50-37(4,5)6/h8-14,16,18,25H,15,17,19-21H2,1-7H3,(H,40,47)(H,41,43)/t25-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 698.80 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140885844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).