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

C35H37FN8O4 — CID 135210092

About N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-prop-2-enoylpyrrolidin-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)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzamide (PubChem CID 135210092) has the molecular formula C35H37FN8O4 and a molecular weight of 652.73 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)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzamide
• PubChem CID: 135210092
• Molecular Formula: C35H37FN8O4
• Molecular Weight: 652.73 g/mol
• Exact Mass: 652.29
• IUPAC Name: N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzamide
• SMILES: C=CC(=O)N1CC[C@@H](Nc2nn(Cc3ccc(OC)cc3)c3nccc(-c4ccc(C(=O)NCc5noc(C(C)(C)C)n5)c(F)c4)c23)C1
• InChI: InChI=1S/C35H37FN8O4/c1-6-29(45)43-16-14-23(20-43)39-31-30-25(13-15-37-32(30)44(41-31)19-21-7-10-24(47-5)11-8-21)22-9-12-26(27(36)17-22)33(46)38-18-28-40-34(48-42-28)35(2,3)4/h6-13,15,17,23H,1,14,16,18-20H2,2-5H3,(H,38,46)(H,39,41)/t23-/m1/s1
• InChIKey: GFTGIDUWWMHART-HSZRJFAPSA-N
• XLogP: 5.10
• TPSA: 140.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.73
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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)-1-prop-2-enoylpyrrolidin-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)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzamide (CID 135210092) is N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-prop-2-enoylpyrrolidin-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)-1-prop-2-enoylpyrrolidin-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)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzamide is C=CC(=O)N1CC[C@@H](Nc2nn(Cc3ccc(OC)cc3)c3nccc(-c4ccc(C(=O)NCc5noc(C(C)(C)C)n5)c(F)c4)c23)C1.

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)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzamide?

The InChIKey is GFTGIDUWWMHART-HSZRJFAPSA-N. The full InChI is InChI=1S/C35H37FN8O4/c1-6-29(45)43-16-14-23(20-43)39-31-30-25(13-15-37-32(30)44(41-31)19-21-7-10-24(47-5)11-8-21)22-9-12-26(27(36)17-22)33(46)38-18-28-40-34(48-42-28)35(2,3)4/h6-13,15,17,23H,1,14,16,18-20H2,2-5H3,(H,38,46)(H,39,41)/t23-/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)-1-prop-2-enoylpyrrolidin-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)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzamide has a molecular weight of 652.73 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 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)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzamide is sourced from PubChem (CID 135210092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).