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

C30H34FN7O3 — CID 135204761

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

5-tert-butyl-N-[[2-fluoro-4-[3-[[(1R,2R)-2-(prop-2-enoylamino)cyclohexyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 135204761) has the molecular formula C30H34FN7O3 and a molecular weight of 559.65 g/mol. Its IUPAC name is 5-tert-butyl-N-[[2-fluoro-4-[3-[[(1R,2R)-2-(prop-2-enoylamino)cyclohexyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[[2-fluoro-4-[3-[[(1R,2R)-2-(prop-2-enoylamino)cyclohexyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 135204761
• Molecular Formula: C30H34FN7O3
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.27
• IUPAC Name: 5-tert-butyl-N-[[2-fluoro-4-[3-[[(1R,2R)-2-(prop-2-enoylamino)cyclohexyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide
• SMILES: C=CC(=O)N[C@@H]1CCCC[C@H]1Nc1n[nH]c2nccc(-c3ccc(CNC(=O)c4cc(C(C)(C)C)on4)c(F)c3)c12
• InChI: InChI=1S/C30H34FN7O3/c1-5-25(39)34-21-8-6-7-9-22(21)35-28-26-19(12-13-32-27(26)36-37-28)17-10-11-18(20(31)14-17)16-33-29(40)23-15-24(41-38-23)30(2,3)4/h5,10-15,21-22H,1,6-9,16H2,2-4H3,(H,33,40)(H,34,39)(H2,32,35,36,37)/t21-,22-/m1/s1
• InChIKey: MTERPJNQMAWHBJ-FGZHOGPDSA-N
• XLogP: 5.00
• TPSA: 137.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	4
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 5-tert-butyl-N-[[2-fluoro-4-[3-[[(1R,2R)-2-(prop-2-enoylamino)cyclohexyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[[2-fluoro-4-[3-[[(1R,2R)-2-(prop-2-enoylamino)cyclohexyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide (CID 135204761) is 5-tert-butyl-N-[[2-fluoro-4-[3-[[(1R,2R)-2-(prop-2-enoylamino)cyclohexyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide.

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

The canonical SMILES for 5-tert-butyl-N-[[2-fluoro-4-[3-[[(1R,2R)-2-(prop-2-enoylamino)cyclohexyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide is C=CC(=O)N[C@@H]1CCCC[C@H]1Nc1n[nH]c2nccc(-c3ccc(CNC(=O)c4cc(C(C)(C)C)on4)c(F)c3)c12.

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

The InChIKey is MTERPJNQMAWHBJ-FGZHOGPDSA-N. The full InChI is InChI=1S/C30H34FN7O3/c1-5-25(39)34-21-8-6-7-9-22(21)35-28-26-19(12-13-32-27(26)36-37-28)17-10-11-18(20(31)14-17)16-33-29(40)23-15-24(41-38-23)30(2,3)4/h5,10-15,21-22H,1,6-9,16H2,2-4H3,(H,33,40)(H,34,39)(H2,32,35,36,37)/t21-,22-/m1/s1.

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

5-tert-butyl-N-[[2-fluoro-4-[3-[[(1R,2R)-2-(prop-2-enoylamino)cyclohexyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 559.65 g/mol, XLogP of 5.00, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[[2-fluoro-4-[3-[[(1R,2R)-2-(prop-2-enoylamino)cyclohexyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135204761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).