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]-2,5-dihydropyrrole-1-carboxylate

C37H40FN7O5 — CID 135204954

IUPACtert-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]-2,5-dihydropyrrole-1-carboxylate
SMILESCOc1ccc(Cn2nc(C3=CCN(C(=O)OC(C)(C)C)C3)c3c(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C37H40FN7O5/c1-36(2,3)34-41-31(43-50-34)33(46)40-19-24-11-10-23(18-28(24)38)27-14-16-39-32-29(27)30(25-15-17-44(21-25)35(47)49-37(4,5)6)42-45(32)20-22-8-12-26(48-7)13-9-22/h8-16,18H,17,19-21H2,1-7H3,(H,40,46)
InChIKeyXXYPWRCJJOWYNR-UHFFFAOYSA-N
MW681.77 g/mol
LogP6.54
Rot. Bonds8

About 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]-2,5-dihydropyrrole-1-carboxylate

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]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 135204954) has the molecular formula C37H40FN7O5 and a molecular weight of 681.77 g/mol. Its IUPAC name is 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]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-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]-2,5-dihydropyrrole-1-carboxylate
PubChem CID135204954
Molecular FormulaC37H40FN7O5
Molecular Weight681.77 g/mol
Exact Mass681.31
IUPAC Nametert-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]-2,5-dihydropyrrole-1-carboxylate
SMILESCOc1ccc(Cn2nc(C3=CCN(C(=O)OC(C)(C)C)C3)c3c(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C37H40FN7O5/c1-36(2,3)34-41-31(43-50-34)33(46)40-19-24-11-10-23(18-28(24)38)27-14-16-39-32-29(27)30(25-15-17-44(21-25)35(47)49-37(4,5)6)42-45(32)20-22-8-12-26(48-7)13-9-22/h8-16,18H,17,19-21H2,1-7H3,(H,40,46)
InChIKeyXXYPWRCJJOWYNR-UHFFFAOYSA-N
XLogP6.54
TPSA137.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.77
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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]-2,5-dihydropyrrole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of 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]-2,5-dihydropyrrole-1-carboxylate (CID 135204954) is 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]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for 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]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for 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]-2,5-dihydropyrrole-1-carboxylate is COc1ccc(Cn2nc(C3=CCN(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 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]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is XXYPWRCJJOWYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN7O5/c1-36(2,3)34-41-31(43-50-34)33(46)40-19-24-11-10-23(18-28(24)38)27-14-16-39-32-29(27)30(25-15-17-44(21-25)35(47)49-37(4,5)6)42-45(32)20-22-8-12-26(48-7)13-9-22/h8-16,18H,17,19-21H2,1-7H3,(H,40,46).
What are the key properties of 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]-2,5-dihydropyrrole-1-carboxylate?
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]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 681.77 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 135204954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).