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

C39H41FN6O3 — CID 135205293

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

4-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide (PubChem CID 135205293) has the molecular formula C39H41FN6O3 and a molecular weight of 660.79 g/mol. Its IUPAC name is 4-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide
• PubChem CID: 135205293
• Molecular Formula: C39H41FN6O3
• Molecular Weight: 660.79 g/mol
• Exact Mass: 660.32
• IUPAC Name: 4-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide
• SMILES: C=CC(=O)N1CC[C@@H](Nc2nn(Cc3ccc(OC)cc3)c3nccc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)c23)C1
• InChI: InChI=1S/C39H41FN6O3/c1-6-34(47)45-20-18-30(24-45)43-36-35-32(17-19-41-37(35)46(44-36)23-25-7-15-31(49-5)16-8-25)27-9-10-28(33(40)21-27)22-42-38(48)26-11-13-29(14-12-26)39(2,3)4/h6-17,19,21,30H,1,18,20,22-24H2,2-5H3,(H,42,48)(H,43,44)/t30-/m1/s1
• InChIKey: BAXAEETVXUDINA-SSEXGKCCSA-N
• XLogP: 6.72
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.79
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide (CID 135205293) is 4-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide is C=CC(=O)N1CC[C@@H](Nc2nn(Cc3ccc(OC)cc3)c3nccc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)c23)C1.

What is the InChIKey of 4-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide?

The InChIKey is BAXAEETVXUDINA-SSEXGKCCSA-N. The full InChI is InChI=1S/C39H41FN6O3/c1-6-34(47)45-20-18-30(24-45)43-36-35-32(17-19-41-37(35)46(44-36)23-25-7-15-31(49-5)16-8-25)27-9-10-28(33(40)21-27)22-42-38(48)26-11-13-29(14-12-26)39(2,3)4/h6-17,19,21,30H,1,18,20,22-24H2,2-5H3,(H,42,48)(H,43,44)/t30-/m1/s1.

What are the key properties of 4-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide?

4-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide has a molecular weight of 660.79 g/mol, XLogP of 6.72, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 135205293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).