6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-1-methyl-2H-indazol-3-one

C28H24N8O3 — CID 172797841

About 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-1-methyl-2H-indazol-3-one

6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-1-methyl-2H-indazol-3-one (PubChem CID 172797841) has the molecular formula C28H24N8O3 and a molecular weight of 520.55 g/mol. Its IUPAC name is 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-1-methyl-2H-indazol-3-one.

Molecular Properties

• Compound Name: 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-1-methyl-2H-indazol-3-one
• PubChem CID: 172797841
• Molecular Formula: C28H24N8O3
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.20
• IUPAC Name: 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-1-methyl-2H-indazol-3-one
• SMILES: Cn1[nH]c(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nnc(-c5cccnc5)o4)cn3)cc21
• InChI: InChI=1S/C28H24N8O3/c1-36-24-12-19(9-10-20(24)26(38)35-36)31-25-13-22(32-23(16-37)17-6-3-2-4-7-17)21(15-30-25)28-34-33-27(39-28)18-8-5-11-29-14-18/h2-15,23,37H,16H2,1H3,(H,35,38)(H2,30,31,32)/t23-/m1/s1
• InChIKey: QLJYFHJKEQOMBQ-HSZRJFAPSA-N
• XLogP: 4.26
• TPSA: 146.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-1-methyl-2H-indazol-3-one?

The IUPAC name of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-1-methyl-2H-indazol-3-one (CID 172797841) is 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-1-methyl-2H-indazol-3-one.

What is the SMILES notation for 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-1-methyl-2H-indazol-3-one?

The canonical SMILES for 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-1-methyl-2H-indazol-3-one is Cn1[nH]c(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nnc(-c5cccnc5)o4)cn3)cc21.

What is the InChIKey of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-1-methyl-2H-indazol-3-one?

The InChIKey is QLJYFHJKEQOMBQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H24N8O3/c1-36-24-12-19(9-10-20(24)26(38)35-36)31-25-13-22(32-23(16-37)17-6-3-2-4-7-17)21(15-30-25)28-34-33-27(39-28)18-8-5-11-29-14-18/h2-15,23,37H,16H2,1H3,(H,35,38)(H2,30,31,32)/t23-/m1/s1.

What are the key properties of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-1-methyl-2H-indazol-3-one?

6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-1-methyl-2H-indazol-3-one has a molecular weight of 520.55 g/mol, XLogP of 4.26, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-1-methyl-2H-indazol-3-one is sourced from PubChem (CID 172797841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).