(4S)-5,5-dimethyl-4-phenyl-3-[4-(7-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1,3-oxazolidin-2-one;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;pyrimidin-5-ylboronic acid

C54H46BIN12O6 — CID 157148238

About (4S)-5,5-dimethyl-4-phenyl-3-[4-(7-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1,3-oxazolidin-2-one;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;pyrimidin-5-ylboronic acid

(4S)-5,5-dimethyl-4-phenyl-3-[4-(7-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1,3-oxazolidin-2-one;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;pyrimidin-5-ylboronic acid (PubChem CID 157148238) has the molecular formula C54H46BIN12O6 and a molecular weight of 1096.76 g/mol. Its IUPAC name is (4S)-5,5-dimethyl-4-phenyl-3-[4-(7-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1,3-oxazolidin-2-one;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;pyrimidin-5-ylboronic acid.

Molecular Properties

• Compound Name: (4S)-5,5-dimethyl-4-phenyl-3-[4-(7-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1,3-oxazolidin-2-one;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;pyrimidin-5-ylboronic acid
• PubChem CID: 157148238
• Molecular Formula: C54H46BIN12O6
• Molecular Weight: 1096.76 g/mol
• Exact Mass: 1096.28
• IUPAC Name: (4S)-5,5-dimethyl-4-phenyl-3-[4-(7-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1,3-oxazolidin-2-one;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;pyrimidin-5-ylboronic acid
• SMILES: CC1(C)OC(=O)N(c2ccc(-c3nnc4cc(-c5cncnc5)ccn34)cc2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(c2ccc(-c3nnc4cc(I)ccn34)cc2)[C@H]1c1ccccc1.OB(O)c1cncnc1
• InChI: InChI=1S/C27H22N6O2.C23H19IN4O2.C4H5BN2O2/c1-27(2)24(18-6-4-3-5-7-18)33(26(34)35-27)22-10-8-19(9-11-22)25-31-30-23-14-20(12-13-32(23)25)21-15-28-17-29-16-21;1-23(2)20(15-6-4-3-5-7-15)28(22(29)30-23)18-10-8-16(9-11-18)21-26-25-19-14-17(24)12-13-27(19)21;8-5(9)4-1-6-3-7-2-4/h3-17,24H,1-2H3;3-14,20H,1-2H3;1-3,8-9H/t24-;20-;/m00./s1
• InChIKey: AKYLBQFNBRJVFN-AYLDMKQBSA-N
• XLogP: 8.96
• TPSA: 211.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.76
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-dimethyl-4-phenyl-3-[4-(7-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1,3-oxazolidin-2-one;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;pyrimidin-5-ylboronic acid?

The IUPAC name of (4S)-5,5-dimethyl-4-phenyl-3-[4-(7-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1,3-oxazolidin-2-one;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;pyrimidin-5-ylboronic acid (CID 157148238) is (4S)-5,5-dimethyl-4-phenyl-3-[4-(7-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1,3-oxazolidin-2-one;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;pyrimidin-5-ylboronic acid.

What is the SMILES notation for (4S)-5,5-dimethyl-4-phenyl-3-[4-(7-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1,3-oxazolidin-2-one;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;pyrimidin-5-ylboronic acid?

The canonical SMILES for (4S)-5,5-dimethyl-4-phenyl-3-[4-(7-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1,3-oxazolidin-2-one;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;pyrimidin-5-ylboronic acid is CC1(C)OC(=O)N(c2ccc(-c3nnc4cc(-c5cncnc5)ccn34)cc2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(c2ccc(-c3nnc4cc(I)ccn34)cc2)[C@H]1c1ccccc1.OB(O)c1cncnc1.

What is the InChIKey of (4S)-5,5-dimethyl-4-phenyl-3-[4-(7-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1,3-oxazolidin-2-one;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;pyrimidin-5-ylboronic acid?

The InChIKey is AKYLBQFNBRJVFN-AYLDMKQBSA-N. The full InChI is InChI=1S/C27H22N6O2.C23H19IN4O2.C4H5BN2O2/c1-27(2)24(18-6-4-3-5-7-18)33(26(34)35-27)22-10-8-19(9-11-22)25-31-30-23-14-20(12-13-32(23)25)21-15-28-17-29-16-21;1-23(2)20(15-6-4-3-5-7-15)28(22(29)30-23)18-10-8-16(9-11-18)21-26-25-19-14-17(24)12-13-27(19)21;8-5(9)4-1-6-3-7-2-4/h3-17,24H,1-2H3;3-14,20H,1-2H3;1-3,8-9H/t24-;20-;/m00./s1.

What are the key properties of (4S)-5,5-dimethyl-4-phenyl-3-[4-(7-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1,3-oxazolidin-2-one;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;pyrimidin-5-ylboronic acid?

(4S)-5,5-dimethyl-4-phenyl-3-[4-(7-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1,3-oxazolidin-2-one;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;pyrimidin-5-ylboronic acid has a molecular weight of 1096.76 g/mol, XLogP of 8.96, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5,5-dimethyl-4-phenyl-3-[4-(7-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1,3-oxazolidin-2-one;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;pyrimidin-5-ylboronic acid is sourced from PubChem (CID 157148238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).