N-[[4-[3-[[(2R,3R)-1-(dimethylcarbamoyl)-2-methylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-ethyl-1,2-oxazole-3-carboxamide

C28H33FN8O3 — CID 135204088

About N-[[4-[3-[[(2R,3R)-1-(dimethylcarbamoyl)-2-methylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-ethyl-1,2-oxazole-3-carboxamide

N-[[4-[3-[[(2R,3R)-1-(dimethylcarbamoyl)-2-methylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-ethyl-1,2-oxazole-3-carboxamide (PubChem CID 135204088) has the molecular formula C28H33FN8O3 and a molecular weight of 548.62 g/mol. Its IUPAC name is N-[[4-[3-[[(2R,3R)-1-(dimethylcarbamoyl)-2-methylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-ethyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[3-[[(2R,3R)-1-(dimethylcarbamoyl)-2-methylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-ethyl-1,2-oxazole-3-carboxamide
• PubChem CID: 135204088
• Molecular Formula: C28H33FN8O3
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.27
• IUPAC Name: N-[[4-[3-[[(2R,3R)-1-(dimethylcarbamoyl)-2-methylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-ethyl-1,2-oxazole-3-carboxamide
• SMILES: CCc1cc(C(=O)NCc2ccc(-c3ccnc4[nH]nc(N[C@@H]5CCCN(C(=O)N(C)C)[C@@H]5C)c34)cc2F)no1
• InChI: InChI=1S/C28H33FN8O3/c1-5-19-14-23(35-40-19)27(38)31-15-18-9-8-17(13-21(18)29)20-10-11-30-25-24(20)26(34-33-25)32-22-7-6-12-37(16(22)2)28(39)36(3)4/h8-11,13-14,16,22H,5-7,12,15H2,1-4H3,(H,31,38)(H2,30,32,33,34)/t16-,22-/m1/s1
• InChIKey: QWFPNODHVAGARM-OPAMFIHVSA-N
• XLogP: 4.19
• TPSA: 132.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[[(2R,3R)-1-(dimethylcarbamoyl)-2-methylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-ethyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[[4-[3-[[(2R,3R)-1-(dimethylcarbamoyl)-2-methylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-ethyl-1,2-oxazole-3-carboxamide (CID 135204088) is N-[[4-[3-[[(2R,3R)-1-(dimethylcarbamoyl)-2-methylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-ethyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[[4-[3-[[(2R,3R)-1-(dimethylcarbamoyl)-2-methylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-ethyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[[4-[3-[[(2R,3R)-1-(dimethylcarbamoyl)-2-methylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-ethyl-1,2-oxazole-3-carboxamide is CCc1cc(C(=O)NCc2ccc(-c3ccnc4[nH]nc(N[C@@H]5CCCN(C(=O)N(C)C)[C@@H]5C)c34)cc2F)no1.

What is the InChIKey of N-[[4-[3-[[(2R,3R)-1-(dimethylcarbamoyl)-2-methylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-ethyl-1,2-oxazole-3-carboxamide?

The InChIKey is QWFPNODHVAGARM-OPAMFIHVSA-N. The full InChI is InChI=1S/C28H33FN8O3/c1-5-19-14-23(35-40-19)27(38)31-15-18-9-8-17(13-21(18)29)20-10-11-30-25-24(20)26(34-33-25)32-22-7-6-12-37(16(22)2)28(39)36(3)4/h8-11,13-14,16,22H,5-7,12,15H2,1-4H3,(H,31,38)(H2,30,32,33,34)/t16-,22-/m1/s1.

What are the key properties of N-[[4-[3-[[(2R,3R)-1-(dimethylcarbamoyl)-2-methylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-ethyl-1,2-oxazole-3-carboxamide?

N-[[4-[3-[[(2R,3R)-1-(dimethylcarbamoyl)-2-methylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-ethyl-1,2-oxazole-3-carboxamide has a molecular weight of 548.62 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-[[(2R,3R)-1-(dimethylcarbamoyl)-2-methylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-ethyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135204088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).