(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,3-dimethylphenyl)ethyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C33H36N6O3 — CID 135318137

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,3-dimethylphenyl)ethyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,3-dimethylphenyl)ethyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318137) has the molecular formula C33H36N6O3 and a molecular weight of 564.69 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,3-dimethylphenyl)ethyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,3-dimethylphenyl)ethyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 135318137
• Molecular Formula: C33H36N6O3
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.28
• IUPAC Name: (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,3-dimethylphenyl)ethyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC(C)c3cccc(C)c3C)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C33H36N6O3/c1-18-8-7-9-25(19(18)2)20(3)36-32(42)28-13-33(6)14-29(33)39(28)30(41)17-38-27-11-10-23(24-15-34-22(5)35-16-24)12-26(27)31(37-38)21(4)40/h7-12,15-16,20,28-29H,13-14,17H2,1-6H3,(H,36,42)/t20?,28-,29+,33-/m0/s1
• InChIKey: ZXVLKHMWKZZGFD-AFGZALGVSA-N
• XLogP: 4.88
• TPSA: 110.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,3-dimethylphenyl)ethyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,3-dimethylphenyl)ethyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318137) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,3-dimethylphenyl)ethyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,3-dimethylphenyl)ethyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,3-dimethylphenyl)ethyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC(C)c3cccc(C)c3C)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,3-dimethylphenyl)ethyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is ZXVLKHMWKZZGFD-AFGZALGVSA-N. The full InChI is InChI=1S/C33H36N6O3/c1-18-8-7-9-25(19(18)2)20(3)36-32(42)28-13-33(6)14-29(33)39(28)30(41)17-38-27-11-10-23(24-15-34-22(5)35-16-24)12-26(27)31(37-38)21(4)40/h7-12,15-16,20,28-29H,13-14,17H2,1-6H3,(H,36,42)/t20?,28-,29+,33-/m0/s1.

What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,3-dimethylphenyl)ethyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,3-dimethylphenyl)ethyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 564.69 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,3-dimethylphenyl)ethyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).