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

C29H26N8O3 — CID 172761771

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

1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2H-indazol-3-one (PubChem CID 172761771) has the molecular formula C29H26N8O3 and a molecular weight of 534.58 g/mol. Its IUPAC name is 1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2H-indazol-3-one.

Molecular Properties

• Compound Name: 1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2H-indazol-3-one
• PubChem CID: 172761771
• Molecular Formula: C29H26N8O3
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.21
• IUPAC Name: 1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2H-indazol-3-one
• SMILES: CCn1[nH]c(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nnc(-c5cccnc5)o4)cn3)cc21
• InChI: InChI=1S/C29H26N8O3/c1-2-37-25-13-20(10-11-21(25)27(39)36-37)32-26-14-23(33-24(17-38)18-7-4-3-5-8-18)22(16-31-26)29-35-34-28(40-29)19-9-6-12-30-15-19/h3-16,24,38H,2,17H2,1H3,(H,36,39)(H2,31,32,33)/t24-/m1/s1
• InChIKey: LTZBBUUJPXYUKF-XMMPIXPASA-N
• XLogP: 4.75
• TPSA: 146.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2H-indazol-3-one (CID 172761771) is 1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2H-indazol-3-one.

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

The canonical SMILES for 1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2H-indazol-3-one is CCn1[nH]c(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nnc(-c5cccnc5)o4)cn3)cc21.

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

The InChIKey is LTZBBUUJPXYUKF-XMMPIXPASA-N. The full InChI is InChI=1S/C29H26N8O3/c1-2-37-25-13-20(10-11-21(25)27(39)36-37)32-26-14-23(33-24(17-38)18-7-4-3-5-8-18)22(16-31-26)29-35-34-28(40-29)19-9-6-12-30-15-19/h3-16,24,38H,2,17H2,1H3,(H,36,39)(H2,31,32,33)/t24-/m1/s1.

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

1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2H-indazol-3-one has a molecular weight of 534.58 g/mol, XLogP of 4.75, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2H-indazol-3-one is sourced from PubChem (CID 172761771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).