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

C26H27N7O4 — CID 172699267

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

6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-1-methyl-2H-indazol-3-one (PubChem CID 172699267) has the molecular formula C26H27N7O4 and a molecular weight of 501.55 g/mol. Its IUPAC name is 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-1-methyl-2H-indazol-3-one.

Molecular Properties

• Compound Name: 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-1-methyl-2H-indazol-3-one
• PubChem CID: 172699267
• Molecular Formula: C26H27N7O4
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.21
• IUPAC Name: 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-1-methyl-2H-indazol-3-one
• SMILES: Cn1[nH]c(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(C(C)(C)O)no4)cn3)cc21
• InChI: InChI=1S/C26H27N7O4/c1-26(2,36)25-30-24(37-32-25)18-13-27-22(12-19(18)29-20(14-34)15-7-5-4-6-8-15)28-16-9-10-17-21(11-16)33(3)31-23(17)35/h4-13,20,34,36H,14H2,1-3H3,(H,31,35)(H2,27,28,29)/t20-/m1/s1
• InChIKey: CSXPRQBADRWKDV-HXUWFJFHSA-N
• XLogP: 3.43
• TPSA: 154.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-1-methyl-2H-indazol-3-one (CID 172699267) is 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-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-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-1-methyl-2H-indazol-3-one?

The canonical SMILES for 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-1-methyl-2H-indazol-3-one is Cn1[nH]c(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(C(C)(C)O)no4)cn3)cc21.

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

The InChIKey is CSXPRQBADRWKDV-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H27N7O4/c1-26(2,36)25-30-24(37-32-25)18-13-27-22(12-19(18)29-20(14-34)15-7-5-4-6-8-15)28-16-9-10-17-21(11-16)33(3)31-23(17)35/h4-13,20,34,36H,14H2,1-3H3,(H,31,35)(H2,27,28,29)/t20-/m1/s1.

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

6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-1-methyl-2H-indazol-3-one has a molecular weight of 501.55 g/mol, XLogP of 3.43, 8 rotatable bonds, 5 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-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-1-methyl-2H-indazol-3-one is sourced from PubChem (CID 172699267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).