N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide

C30H26FN7O3 — CID 135204639

About N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide

N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide (PubChem CID 135204639) has the molecular formula C30H26FN7O3 and a molecular weight of 551.58 g/mol. Its IUPAC name is N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide
• PubChem CID: 135204639
• Molecular Formula: C30H26FN7O3
• Molecular Weight: 551.58 g/mol
• Exact Mass: 551.21
• IUPAC Name: N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide
• SMILES: C=CC(=O)N1CC[C@@H](Nc2n[nH]c3nccc(-c4ccc(CNC(=O)c5cc(-c6ccccc6)on5)c(F)c4)c23)C1
• InChI: InChI=1S/C30H26FN7O3/c1-2-26(39)38-13-11-21(17-38)34-29-27-22(10-12-32-28(27)35-36-29)19-8-9-20(23(31)14-19)16-33-30(40)24-15-25(41-37-24)18-6-4-3-5-7-18/h2-10,12,14-15,21H,1,11,13,16-17H2,(H,33,40)(H2,32,34,35,36)/t21-/m1/s1
• InChIKey: JKBQCKJOEMFYAR-OAQYLSRUSA-N
• XLogP: 4.55
• TPSA: 129.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
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 N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide (CID 135204639) is N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide is C=CC(=O)N1CC[C@@H](Nc2n[nH]c3nccc(-c4ccc(CNC(=O)c5cc(-c6ccccc6)on5)c(F)c4)c23)C1.

What is the InChIKey of N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide?

The InChIKey is JKBQCKJOEMFYAR-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H26FN7O3/c1-2-26(39)38-13-11-21(17-38)34-29-27-22(10-12-32-28(27)35-36-29)19-8-9-20(23(31)14-19)16-33-30(40)24-15-25(41-37-24)18-6-4-3-5-7-18/h2-10,12,14-15,21H,1,11,13,16-17H2,(H,33,40)(H2,32,34,35,36)/t21-/m1/s1.

What are the key properties of N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide?

N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide has a molecular weight of 551.58 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135204639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).