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

C62H66F2N16O7 — CID 158234387

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-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-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;N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]benzamide (PubChem CID 158234387) has the molecular formula C62H66F2N16O7 and a molecular weight of 1185.31 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;N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-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;N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]benzamide
• PubChem CID: 158234387
• Molecular Formula: C62H66F2N16O7
• Molecular Weight: 1185.31 g/mol
• Exact Mass: 1184.53
• 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;N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]benzamide
• SMILES: C=CC(=O)N1CC[C@@H](Nc2n[nH]c3nccc(-c4ccc(C(=O)NCc5noc(C(C)(C)C)n5)c(F)c4)c23)C1.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.C27H29FN8O3/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;1-5-21(37)36-11-9-16(14-36)31-24-22-17(8-10-29-23(22)33-34-24)15-6-7-18(19(28)12-15)25(38)30-13-20-32-26(39-35-20)27(2,3)4/h6-13,15,17,23H,1,14,16,18-20H2,2-5H3,(H,38,46)(H,39,41);5-8,10,12,16H,1,9,11,13-14H2,2-4H3,(H,30,38)(H2,29,31,33,34)/t23-;16-/m11/s1
• InChIKey: GETXXMWHFUKGFP-FDSCHLTOSA-N
• XLogP: 8.68
• TPSA: 282.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.31
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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;N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-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;N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]benzamide (CID 158234387) 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;N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-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;N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-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;N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]benzamide is C=CC(=O)N1CC[C@@H](Nc2n[nH]c3nccc(-c4ccc(C(=O)NCc5noc(C(C)(C)C)n5)c(F)c4)c23)C1.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;N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]benzamide?

The InChIKey is GETXXMWHFUKGFP-FDSCHLTOSA-N. The full InChI is InChI=1S/C35H37FN8O4.C27H29FN8O3/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;1-5-21(37)36-11-9-16(14-36)31-24-22-17(8-10-29-23(22)33-34-24)15-6-7-18(19(28)12-15)25(38)30-13-20-32-26(39-35-20)27(2,3)4/h6-13,15,17,23H,1,14,16,18-20H2,2-5H3,(H,38,46)(H,39,41);5-8,10,12,16H,1,9,11,13-14H2,2-4H3,(H,30,38)(H2,29,31,33,34)/t23-;16-/m11/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-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-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;N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]benzamide has a molecular weight of 1185.31 g/mol, XLogP of 8.68, 17 rotatable bonds, 5 hydrogen bond donors, and 18 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;N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]benzamide is sourced from PubChem (CID 158234387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).