tert-butyl (3R)-3-[[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate

C37H43FN8O5 — CID 135210091

IUPACtert-butyl (3R)-3-[[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-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(C(=O)NCc5noc(C(C)(C)C)n5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C37H43FN8O5/c1-36(2,3)34-42-29(44-51-34)19-40-33(47)27-13-10-23(18-28(27)38)26-14-16-39-32-30(26)31(43-46(32)20-22-8-11-25(49-7)12-9-22)41-24-15-17-45(21-24)35(48)50-37(4,5)6/h8-14,16,18,24H,15,17,19-21H2,1-7H3,(H,40,47)(H,41,43)/t24-/m1/s1
InChIKeyKIMXCVWVXXTBQQ-XMMPIXPASA-N
MW698.80 g/mol
LogP6.33
Rot. Bonds9

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

tert-butyl (3R)-3-[[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 135210091) has the molecular formula C37H43FN8O5 and a molecular weight of 698.80 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate
PubChem CID135210091
Molecular FormulaC37H43FN8O5
Molecular Weight698.80 g/mol
Exact Mass698.33
IUPAC Nametert-butyl (3R)-3-[[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-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(C(=O)NCc5noc(C(C)(C)C)n5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C37H43FN8O5/c1-36(2,3)34-42-29(44-51-34)19-40-33(47)27-13-10-23(18-28(27)38)26-14-16-39-32-30(26)31(43-46(32)20-22-8-11-25(49-7)12-9-22)41-24-15-17-45(21-24)35(48)50-37(4,5)6/h8-14,16,18,24H,15,17,19-21H2,1-7H3,(H,40,47)(H,41,43)/t24-/m1/s1
InChIKeyKIMXCVWVXXTBQQ-XMMPIXPASA-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 (3R)-3-[[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate (CID 135210091) is tert-butyl (3R)-3-[[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-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 (3R)-3-[[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-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(C(=O)NCc5noc(C(C)(C)C)n5)c(F)c4)ccnc32)cc1.
What is the InChIKey of tert-butyl (3R)-3-[[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is KIMXCVWVXXTBQQ-XMMPIXPASA-N. The full InChI is InChI=1S/C37H43FN8O5/c1-36(2,3)34-42-29(44-51-34)19-40-33(47)27-13-10-23(18-28(27)38)26-14-16-39-32-30(26)31(43-46(32)20-22-8-11-25(49-7)12-9-22)41-24-15-17-45(21-24)35(48)50-37(4,5)6/h8-14,16,18,24H,15,17,19-21H2,1-7H3,(H,40,47)(H,41,43)/t24-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-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 (3R)-3-[[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135210091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).