5-tert-butyl-N-[[4-[3-(2,5-dihydro-1H-pyrrol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C32H32FN7O3 — CID 135204638

IUPAC5-tert-butyl-N-[[4-[3-(2,5-dihydro-1H-pyrrol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCOc1ccc(Cn2nc(C3=CCNC3)c3c(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C32H32FN7O3/c1-32(2,3)31-37-28(39-43-31)30(41)36-17-21-8-7-20(15-25(21)33)24-12-14-35-29-26(24)27(22-11-13-34-16-22)38-40(29)18-19-5-9-23(42-4)10-6-19/h5-12,14-15,34H,13,16-18H2,1-4H3,(H,36,41)
InChIKeyOYDJULSFOBDZJP-UHFFFAOYSA-N
MW581.65 g/mol
LogP4.89
Rot. Bonds8

About 5-tert-butyl-N-[[4-[3-(2,5-dihydro-1H-pyrrol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[[4-[3-(2,5-dihydro-1H-pyrrol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 135204638) has the molecular formula C32H32FN7O3 and a molecular weight of 581.65 g/mol. Its IUPAC name is 5-tert-butyl-N-[[4-[3-(2,5-dihydro-1H-pyrrol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[4-[3-(2,5-dihydro-1H-pyrrol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID135204638
Molecular FormulaC32H32FN7O3
Molecular Weight581.65 g/mol
Exact Mass581.26
IUPAC Name5-tert-butyl-N-[[4-[3-(2,5-dihydro-1H-pyrrol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCOc1ccc(Cn2nc(C3=CCNC3)c3c(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C32H32FN7O3/c1-32(2,3)31-37-28(39-43-31)30(41)36-17-21-8-7-20(15-25(21)33)24-12-14-35-29-26(24)27(22-11-13-34-16-22)38-40(29)18-19-5-9-23(42-4)10-6-19/h5-12,14-15,34H,13,16-18H2,1-4H3,(H,36,41)
InChIKeyOYDJULSFOBDZJP-UHFFFAOYSA-N
XLogP4.89
TPSA119.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.65
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[4-[3-(2,5-dihydro-1H-pyrrol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[4-[3-(2,5-dihydro-1H-pyrrol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 135204638) is 5-tert-butyl-N-[[4-[3-(2,5-dihydro-1H-pyrrol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[4-[3-(2,5-dihydro-1H-pyrrol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[4-[3-(2,5-dihydro-1H-pyrrol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is COc1ccc(Cn2nc(C3=CCNC3)c3c(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)ccnc32)cc1.
What is the InChIKey of 5-tert-butyl-N-[[4-[3-(2,5-dihydro-1H-pyrrol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is OYDJULSFOBDZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O3/c1-32(2,3)31-37-28(39-43-31)30(41)36-17-21-8-7-20(15-25(21)33)24-12-14-35-29-26(24)27(22-11-13-34-16-22)38-40(29)18-19-5-9-23(42-4)10-6-19/h5-12,14-15,34H,13,16-18H2,1-4H3,(H,36,41).
What are the key properties of 5-tert-butyl-N-[[4-[3-(2,5-dihydro-1H-pyrrol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[[4-[3-(2,5-dihydro-1H-pyrrol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 581.65 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[4-[3-(2,5-dihydro-1H-pyrrol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 135204638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).