(2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-b]pyridin-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol

C23H23BN6O4 — CID 175817113

About (2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-b]pyridin-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol

(2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-b]pyridin-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol (PubChem CID 175817113) has the molecular formula C23H23BN6O4 and a molecular weight of 458.29 g/mol. Its IUPAC name is (2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-b]pyridin-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-b]pyridin-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol
• PubChem CID: 175817113
• Molecular Formula: C23H23BN6O4
• Molecular Weight: 458.29 g/mol
• Exact Mass: 458.19
• IUPAC Name: (2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-b]pyridin-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol
• SMILES: CC1(C)OB(O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4ncno4)cn3)nc21
• InChI: InChI=1S/C23H23BN6O4/c1-23(2)21-16(24(32)34-23)8-9-19(30-21)29-20-10-17(15(11-25-20)22-26-13-27-33-22)28-18(12-31)14-6-4-3-5-7-14/h3-11,13,18,31-32H,12H2,1-2H3,(H2,25,28,29,30)/t18-/m1/s1
• InChIKey: HLWOVFJQLAKOIN-GOSISDBHSA-N
• XLogP: 2.37
• TPSA: 138.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.29
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-b]pyridin-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol?

The IUPAC name of (2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-b]pyridin-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol (CID 175817113) is (2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-b]pyridin-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol.

What is the SMILES notation for (2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-b]pyridin-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol?

The canonical SMILES for (2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-b]pyridin-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol is CC1(C)OB(O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4ncno4)cn3)nc21.

What is the InChIKey of (2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-b]pyridin-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol?

The InChIKey is HLWOVFJQLAKOIN-GOSISDBHSA-N. The full InChI is InChI=1S/C23H23BN6O4/c1-23(2)21-16(24(32)34-23)8-9-19(30-21)29-20-10-17(15(11-25-20)22-26-13-27-33-22)28-18(12-31)14-6-4-3-5-7-14/h3-11,13,18,31-32H,12H2,1-2H3,(H2,25,28,29,30)/t18-/m1/s1.

What are the key properties of (2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-b]pyridin-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol?

(2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-b]pyridin-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol has a molecular weight of 458.29 g/mol, XLogP of 2.37, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-b]pyridin-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol is sourced from PubChem (CID 175817113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).