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

C27H29N7O4 — CID 172817856

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

1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-2H-indazol-3-one (PubChem CID 172817856) has the molecular formula C27H29N7O4 and a molecular weight of 515.57 g/mol. Its IUPAC name is 1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-2H-indazol-3-one.

Molecular Properties

• Compound Name: 1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-2H-indazol-3-one
• PubChem CID: 172817856
• Molecular Formula: C27H29N7O4
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.23
• IUPAC Name: 1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-2H-indazol-3-one
• SMILES: CCn1[nH]c(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(C(C)(C)O)no4)cn3)cc21
• InChI: InChI=1S/C27H29N7O4/c1-4-34-22-12-17(10-11-18(22)24(36)32-34)29-23-13-20(30-21(15-35)16-8-6-5-7-9-16)19(14-28-23)25-31-26(33-38-25)27(2,3)37/h5-14,21,35,37H,4,15H2,1-3H3,(H,32,36)(H2,28,29,30)/t21-/m1/s1
• InChIKey: TUVMQYVBXIWNRK-OAQYLSRUSA-N
• XLogP: 3.91
• TPSA: 154.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	5
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-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-2H-indazol-3-one?

The IUPAC name of 1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-2H-indazol-3-one (CID 172817856) is 1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-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-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-2H-indazol-3-one?

The canonical SMILES for 1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-2H-indazol-3-one is CCn1[nH]c(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(C(C)(C)O)no4)cn3)cc21.

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

The InChIKey is TUVMQYVBXIWNRK-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H29N7O4/c1-4-34-22-12-17(10-11-18(22)24(36)32-34)29-23-13-20(30-21(15-35)16-8-6-5-7-9-16)19(14-28-23)25-31-26(33-38-25)27(2,3)37/h5-14,21,35,37H,4,15H2,1-3H3,(H,32,36)(H2,28,29,30)/t21-/m1/s1.

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

1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-2H-indazol-3-one has a molecular weight of 515.57 g/mol, XLogP of 3.91, 9 rotatable bonds, 5 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-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-2H-indazol-3-one is sourced from PubChem (CID 172817856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).