1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-pyridin-3-ylpropan-1-one

C31H32N6O3 — CID 159765983

About 1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-pyridin-3-ylpropan-1-one

1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 159765983) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is 1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-pyridin-3-ylpropan-1-one
• PubChem CID: 159765983
• Molecular Formula: C31H32N6O3
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.25
• IUPAC Name: 1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-pyridin-3-ylpropan-1-one
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)CCc3cccnc3)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C31H32N6O3/c1-18-10-22(23-15-33-20(3)34-16-23)11-24-29(19(2)38)35-36(30(18)24)17-28(40)37-25(12-31(4)13-27(31)37)26(39)8-7-21-6-5-9-32-14-21/h5-6,9-11,14-16,25,27H,7-8,12-13,17H2,1-4H3/t25-,27+,31-/m0/s1
• InChIKey: XZTCZHFZDNZTOX-BVPGVAIFSA-N
• XLogP: 4.29
• TPSA: 110.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-pyridin-3-ylpropan-1-one?

The IUPAC name of 1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-pyridin-3-ylpropan-1-one (CID 159765983) is 1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-pyridin-3-ylpropan-1-one.

What is the SMILES notation for 1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-pyridin-3-ylpropan-1-one?

The canonical SMILES for 1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-pyridin-3-ylpropan-1-one is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)CCc3cccnc3)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12.

What is the InChIKey of 1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-pyridin-3-ylpropan-1-one?

The InChIKey is XZTCZHFZDNZTOX-BVPGVAIFSA-N. The full InChI is InChI=1S/C31H32N6O3/c1-18-10-22(23-15-33-20(3)34-16-23)11-24-29(19(2)38)35-36(30(18)24)17-28(40)37-25(12-31(4)13-27(31)37)26(39)8-7-21-6-5-9-32-14-21/h5-6,9-11,14-16,25,27H,7-8,12-13,17H2,1-4H3/t25-,27+,31-/m0/s1.

What are the key properties of 1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-pyridin-3-ylpropan-1-one?

1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 536.64 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 159765983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).