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

C31H30N8O3 — CID 172725805

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

6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2-methyl-1-propan-2-ylindazol-3-one (PubChem CID 172725805) has the molecular formula C31H30N8O3 and a molecular weight of 562.63 g/mol. Its IUPAC name is 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2-methyl-1-propan-2-ylindazol-3-one.

Molecular Properties

• Compound Name: 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2-methyl-1-propan-2-ylindazol-3-one
• PubChem CID: 172725805
• Molecular Formula: C31H30N8O3
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.24
• IUPAC Name: 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2-methyl-1-propan-2-ylindazol-3-one
• SMILES: CC(C)n1c2cc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(-c5ccccn5)no4)cn3)ccc2c(=O)n1C
• InChI: InChI=1S/C31H30N8O3/c1-19(2)39-27-15-21(12-13-22(27)31(41)38(39)3)34-28-16-25(35-26(18-40)20-9-5-4-6-10-20)23(17-33-28)30-36-29(37-42-30)24-11-7-8-14-32-24/h4-17,19,26,40H,18H2,1-3H3,(H2,33,34,35)/t26-/m1/s1
• InChIKey: HDBCGETYJKROBL-AREMUKBSSA-N
• XLogP: 5.32
• TPSA: 135.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2-methyl-1-propan-2-ylindazol-3-one (CID 172725805) is 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2-methyl-1-propan-2-ylindazol-3-one.

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

The canonical SMILES for 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2-methyl-1-propan-2-ylindazol-3-one is CC(C)n1c2cc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(-c5ccccn5)no4)cn3)ccc2c(=O)n1C.

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

The InChIKey is HDBCGETYJKROBL-AREMUKBSSA-N. The full InChI is InChI=1S/C31H30N8O3/c1-19(2)39-27-15-21(12-13-22(27)31(41)38(39)3)34-28-16-25(35-26(18-40)20-9-5-4-6-10-20)23(17-33-28)30-36-29(37-42-30)24-11-7-8-14-32-24/h4-17,19,26,40H,18H2,1-3H3,(H2,33,34,35)/t26-/m1/s1.

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

6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2-methyl-1-propan-2-ylindazol-3-one has a molecular weight of 562.63 g/mol, XLogP of 5.32, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2-methyl-1-propan-2-ylindazol-3-one is sourced from PubChem (CID 172725805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).