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

C₃₇H₄₂FN₉O₄ — CID 135204220

About 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

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 (PubChem CID 135204220) has the molecular formula C₃₇H₄₂FN₉O₄ and a molecular weight of 695.80 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 135204220
• Molecular Formula: C₃₇H₄₂FN₉O₄
• Molecular Weight: 695.80 g/mol
• Exact Mass: 695.33
• IUPAC Name: 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
• SMILES: COc1ccc(Cn2nc(N3CCC(N4CCCN(C)C4=O)C3)c3c(-c4ccc(CNC(=O)c5nc(C(C)(C)C)no5)c(F)c4)ccnc32)cc1
• InChI: InChI=1S/C37H42FN9O4/c1-37(2,3)35-41-34(51-43-35)33(48)40-20-25-10-9-24(19-29(25)38)28-13-15-39-31-30(28)32(42-47(31)21-23-7-11-27(50-5)12-8-23)45-18-14-26(22-45)46-17-6-16-44(4)36(46)49/h7-13,15,19,26H,6,14,16-18,20-22H2,1-5H3,(H,40,48)
• InChIKey: CSKGLTJAMOICSR-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 134.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.80
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(Cn2nc(N3CCC(N4CCCN(C)C4=O)C3)c3c(-c4ccc(CNC(=O)c5nc(C(C)(C)C)no5)c(F)c4)ccnc32)cc1.

What is the InChIKey of 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?

The InChIKey is CSKGLTJAMOICSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN9O4/c1-37(2,3)35-41-34(51-43-35)33(48)40-20-25-10-9-24(19-29(25)38)28-13-15-39-31-30(28)32(42-47(31)21-23-7-11-27(50-5)12-8-23)45-18-14-26(22-45)46-17-6-16-44(4)36(46)49/h7-13,15,19,26H,6,14,16-18,20-22H2,1-5H3,(H,40,48).

What are the key properties of 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?

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 has a molecular weight of 695.80 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 135204220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135204220 — identifiers, structure, computed properties (public domain)

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