N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzamide

C32H35FN8O3 — CID 135210090

IUPACN-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzamide
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(-c4ccc(C(=O)NCc5noc(C(C)(C)C)n5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C32H35FN8O3/c1-32(2,3)31-38-26(40-44-31)17-36-30(42)24-10-7-20(15-25(24)33)23-12-14-35-29-27(23)28(37-21-11-13-34-16-21)39-41(29)18-19-5-8-22(43-4)9-6-19/h5-10,12,14-15,21,34H,11,13,16-18H2,1-4H3,(H,36,42)(H,37,39)/t21-/m1/s1
InChIKeyWGYBDBXIQOLFTG-OAQYLSRUSA-N
MW598.68 g/mol
LogP4.68
Rot. Bonds9

About N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzamide

N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzamide (PubChem CID 135210090) has the molecular formula C32H35FN8O3 and a molecular weight of 598.68 g/mol. Its IUPAC name is N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzamide.

Molecular Properties

Compound NameN-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzamide
PubChem CID135210090
Molecular FormulaC32H35FN8O3
Molecular Weight598.68 g/mol
Exact Mass598.28
IUPAC NameN-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzamide
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(-c4ccc(C(=O)NCc5noc(C(C)(C)C)n5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C32H35FN8O3/c1-32(2,3)31-38-26(40-44-31)17-36-30(42)24-10-7-20(15-25(24)33)23-12-14-35-29-27(23)28(37-21-11-13-34-16-21)39-41(29)18-19-5-8-22(43-4)9-6-19/h5-10,12,14-15,21,34H,11,13,16-18H2,1-4H3,(H,36,42)(H,37,39)/t21-/m1/s1
InChIKeyWGYBDBXIQOLFTG-OAQYLSRUSA-N
XLogP4.68
TPSA132.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.68
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzamide?
The IUPAC name of N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzamide (CID 135210090) is N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzamide.
What is the SMILES notation for N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzamide?
The canonical SMILES for N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzamide is COc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(-c4ccc(C(=O)NCc5noc(C(C)(C)C)n5)c(F)c4)ccnc32)cc1.
What is the InChIKey of N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzamide?
The InChIKey is WGYBDBXIQOLFTG-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H35FN8O3/c1-32(2,3)31-38-26(40-44-31)17-36-30(42)24-10-7-20(15-25(24)33)23-12-14-35-29-27(23)28(37-21-11-13-34-16-21)39-41(29)18-19-5-8-22(43-4)9-6-19/h5-10,12,14-15,21,34H,11,13,16-18H2,1-4H3,(H,36,42)(H,37,39)/t21-/m1/s1.
What are the key properties of N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzamide?
N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzamide has a molecular weight of 598.68 g/mol, XLogP of 4.68, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzamide is sourced from PubChem (CID 135210090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).