5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[4-[3-[(3S)-3-(2-oxopropyl)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2-oxazole-3-carboxamide

C28H32N6O4 — CID 160811139

About 5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[4-[3-[(3S)-3-(2-oxopropyl)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2-oxazole-3-carboxamide

5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[4-[3-[(3S)-3-(2-oxopropyl)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2-oxazole-3-carboxamide (PubChem CID 160811139) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[4-[3-[(3S)-3-(2-oxopropyl)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[4-[3-[(3S)-3-(2-oxopropyl)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 160811139
• Molecular Formula: C28H32N6O4
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.25
• IUPAC Name: 5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[4-[3-[(3S)-3-(2-oxopropyl)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2-oxazole-3-carboxamide
• SMILES: CC(=O)C[C@@H]1CCN(c2n[nH]c3nccc(-c4ccc([C@@H](C)NC(=O)c5cc(C(C)(C)O)on5)cc4)c23)C1
• InChI: InChI=1S/C28H32N6O4/c1-16(35)13-18-10-12-34(15-18)26-24-21(9-11-29-25(24)31-32-26)20-7-5-19(6-8-20)17(2)30-27(36)22-14-23(38-33-22)28(3,4)37/h5-9,11,14,17-18,37H,10,12-13,15H2,1-4H3,(H,30,36)(H,29,31,32)/t17-,18+/m1/s1
• InChIKey: SEIGQFZIECCXIK-MSOLQXFVSA-N
• XLogP: 4.14
• TPSA: 137.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[4-[3-[(3S)-3-(2-oxopropyl)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[4-[3-[(3S)-3-(2-oxopropyl)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2-oxazole-3-carboxamide (CID 160811139) is 5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[4-[3-[(3S)-3-(2-oxopropyl)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[4-[3-[(3S)-3-(2-oxopropyl)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[4-[3-[(3S)-3-(2-oxopropyl)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2-oxazole-3-carboxamide is CC(=O)C[C@@H]1CCN(c2n[nH]c3nccc(-c4ccc([C@@H](C)NC(=O)c5cc(C(C)(C)O)on5)cc4)c23)C1.

What is the InChIKey of 5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[4-[3-[(3S)-3-(2-oxopropyl)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2-oxazole-3-carboxamide?

The InChIKey is SEIGQFZIECCXIK-MSOLQXFVSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-16(35)13-18-10-12-34(15-18)26-24-21(9-11-29-25(24)31-32-26)20-7-5-19(6-8-20)17(2)30-27(36)22-14-23(38-33-22)28(3,4)37/h5-9,11,14,17-18,37H,10,12-13,15H2,1-4H3,(H,30,36)(H,29,31,32)/t17-,18+/m1/s1.

What are the key properties of 5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[4-[3-[(3S)-3-(2-oxopropyl)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2-oxazole-3-carboxamide?

5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[4-[3-[(3S)-3-(2-oxopropyl)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2-oxazole-3-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[4-[3-[(3S)-3-(2-oxopropyl)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 160811139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).