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

C37H42FN7O5 — CID 135204277

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]pyrrolidine-1-carboxylate
SMILESCOc1ccc(Cn2nc(C3CCN(C(=O)OC(C)(C)C)C3)c3c(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C37H42FN7O5/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/h8-14,16,18,25H,15,17,19-21H2,1-7H3,(H,40,46)
InChIKeyBAFVJDJQACQHDW-UHFFFAOYSA-N
MW683.78 g/mol
LogP6.63
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]pyrrolidine-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]pyrrolidine-1-carboxylate (PubChem CID 135204277) has the molecular formula C37H42FN7O5 and a molecular weight of 683.78 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]pyrrolidine-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]pyrrolidine-1-carboxylate
PubChem CID135204277
Molecular FormulaC37H42FN7O5
Molecular Weight683.78 g/mol
Exact Mass683.32
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]pyrrolidine-1-carboxylate
SMILESCOc1ccc(Cn2nc(C3CCN(C(=O)OC(C)(C)C)C3)c3c(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C37H42FN7O5/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/h8-14,16,18,25H,15,17,19-21H2,1-7H3,(H,40,46)
InChIKeyBAFVJDJQACQHDW-UHFFFAOYSA-N
XLogP6.63
TPSA137.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.78
LogP ≤ 56.63
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]pyrrolidine-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]pyrrolidine-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]pyrrolidine-1-carboxylate (CID 135204277) 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]pyrrolidine-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]pyrrolidine-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]pyrrolidine-1-carboxylate is COc1ccc(Cn2nc(C3CCN(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]pyrrolidine-1-carboxylate?
The InChIKey is BAFVJDJQACQHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN7O5/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/h8-14,16,18,25H,15,17,19-21H2,1-7H3,(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]pyrrolidine-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]pyrrolidine-1-carboxylate has a molecular weight of 683.78 g/mol, XLogP of 6.63, 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]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135204277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).