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

IUPAC3-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
SMILESCOc1ccc(Cn2nc(N3CCC(N4CCCN(C)C4=O)C3)c3c(-c4ccc(CNC(=O)c5nc(C(C)(C)C)no5)c(F)c4)ccnc32)cc1
InChIInChI=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)
InChIKeyCSKGLTJAMOICSR-UHFFFAOYSA-N
MW695.80 g/mol
LogP5.24
Rot. Bonds9

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 Name3-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 CID135204220
Molecular FormulaC37H42FN9O4
Molecular Weight695.80 g/mol
Exact Mass695.33
IUPAC Name3-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
SMILESCOc1ccc(Cn2nc(N3CCC(N4CCCN(C)C4=O)C3)c3c(-c4ccc(CNC(=O)c5nc(C(C)(C)C)no5)c(F)c4)ccnc32)cc1
InChIInChI=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)
InChIKeyCSKGLTJAMOICSR-UHFFFAOYSA-N
XLogP5.24
TPSA134.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.80
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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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).