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

C32H32N8O3 — CID 172838085

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

2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one (PubChem CID 172838085) has the molecular formula C32H32N8O3 and a molecular weight of 576.66 g/mol. Its IUPAC name is 2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one.

Molecular Properties

• Compound Name: 2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one
• PubChem CID: 172838085
• Molecular Formula: C32H32N8O3
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.26
• IUPAC Name: 2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one
• SMILES: CCn1c(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(-c5ccncc5)no4)cn3)cc2n1C(C)C
• InChI: InChI=1S/C32H32N8O3/c1-4-39-32(42)24-11-10-23(16-28(24)40(39)20(2)3)35-29-17-26(36-27(19-41)21-8-6-5-7-9-21)25(18-34-29)31-37-30(38-43-31)22-12-14-33-15-13-22/h5-18,20,27,41H,4,19H2,1-3H3,(H2,34,35,36)/t27-/m1/s1
• InChIKey: WKTBEIYDMWZCLE-HHHXNRCGSA-N
• XLogP: 5.80
• TPSA: 135.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one (CID 172838085) is 2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one.

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

The canonical SMILES for 2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one is CCn1c(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(-c5ccncc5)no4)cn3)cc2n1C(C)C.

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

The InChIKey is WKTBEIYDMWZCLE-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H32N8O3/c1-4-39-32(42)24-11-10-23(16-28(24)40(39)20(2)3)35-29-17-26(36-27(19-41)21-8-6-5-7-9-21)25(18-34-29)31-37-30(38-43-31)22-12-14-33-15-13-22/h5-18,20,27,41H,4,19H2,1-3H3,(H2,34,35,36)/t27-/m1/s1.

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

2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one has a molecular weight of 576.66 g/mol, XLogP of 5.80, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one is sourced from PubChem (CID 172838085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).