methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-6-carboxylate

C31H30BrN7O5 — CID 153298463

About methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-6-carboxylate

methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-6-carboxylate (PubChem CID 153298463) has the molecular formula C31H30BrN7O5 and a molecular weight of 660.53 g/mol. Its IUPAC name is methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-6-carboxylate
• PubChem CID: 153298463
• Molecular Formula: C31H30BrN7O5
• Molecular Weight: 660.53 g/mol
• Exact Mass: 659.15
• IUPAC Name: methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-6-carboxylate
• SMILES: COC(=O)c1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)nn2CC(=O)N1[C@H](C(=O)Nc2nc(Br)ccc2C)C[C@@]2(C)C[C@@H]12
• InChI: InChI=1S/C31H30BrN7O5/c1-15-6-7-25(32)35-28(15)36-29(42)23-10-31(4)11-24(31)39(23)26(41)14-38-22-9-20(30(43)44-5)19(18-12-33-17(3)34-13-18)8-21(22)27(37-38)16(2)40/h6-9,12-13,23-24H,10-11,14H2,1-5H3,(H,35,36,42)/t23-,24+,31-/m0/s1
• InChIKey: OMDSWKNCXGBSMD-JLELKNTQSA-N
• XLogP: 4.28
• TPSA: 149.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.53
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-6-carboxylate?

The IUPAC name of methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-6-carboxylate (CID 153298463) is methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-6-carboxylate.

What is the SMILES notation for methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-6-carboxylate?

The canonical SMILES for methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-6-carboxylate is COC(=O)c1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)nn2CC(=O)N1[C@H](C(=O)Nc2nc(Br)ccc2C)C[C@@]2(C)C[C@@H]12.

What is the InChIKey of methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-6-carboxylate?

The InChIKey is OMDSWKNCXGBSMD-JLELKNTQSA-N. The full InChI is InChI=1S/C31H30BrN7O5/c1-15-6-7-25(32)35-28(15)36-29(42)23-10-31(4)11-24(31)39(23)26(41)14-38-22-9-20(30(43)44-5)19(18-12-33-17(3)34-13-18)8-21(22)27(37-38)16(2)40/h6-9,12-13,23-24H,10-11,14H2,1-5H3,(H,35,36,42)/t23-,24+,31-/m0/s1.

What are the key properties of methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-6-carboxylate?

methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-6-carboxylate has a molecular weight of 660.53 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-6-carboxylate is sourced from PubChem (CID 153298463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).