5-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C35H34FN7O4 — CID 135204332

About 5-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 135204332) has the molecular formula C35H34FN7O4 and a molecular weight of 635.70 g/mol. Its IUPAC name is 5-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 135204332
• Molecular Formula: C35H34FN7O4
• Molecular Weight: 635.70 g/mol
• Exact Mass: 635.27
• IUPAC Name: 5-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
• SMILES: C=CC(=O)N1CC=C(c2nn(Cc3ccc(OC)cc3)c3nccc(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)c23)C1
• InChI: InChI=1S/C35H34FN7O4/c1-6-28(44)42-16-14-24(20-42)30-29-26(13-15-37-32(29)43(40-30)19-21-7-11-25(46-5)12-8-21)22-9-10-23(27(36)17-22)18-38-33(45)31-39-34(47-41-31)35(2,3)4/h6-15,17H,1,16,18-20H2,2-5H3,(H,38,45)
• InChIKey: AAYGWAZZJJPDFI-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 128.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.70
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 135204332) is 5-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is C=CC(=O)N1CC=C(c2nn(Cc3ccc(OC)cc3)c3nccc(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)c23)C1.

What is the InChIKey of 5-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The InChIKey is AAYGWAZZJJPDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN7O4/c1-6-28(44)42-16-14-24(20-42)30-29-26(13-15-37-32(29)43(40-30)19-21-7-11-25(46-5)12-8-21)22-9-10-23(27(36)17-22)18-38-33(45)31-39-34(47-41-31)35(2,3)4/h6-15,17H,1,16,18-20H2,2-5H3,(H,38,45).

What are the key properties of 5-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

5-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 635.70 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 135204332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).