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]-N-(cyclobutylmethyl)-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide

C33H35BrN8O3 — CID 135318716

About 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]-N-(cyclobutylmethyl)-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide

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]-N-(cyclobutylmethyl)-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide (PubChem CID 135318716) has the molecular formula C33H35BrN8O3 and a molecular weight of 671.60 g/mol. Its IUPAC name is 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]-N-(cyclobutylmethyl)-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide.

Molecular Properties

• Compound Name: 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]-N-(cyclobutylmethyl)-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
• PubChem CID: 135318716
• Molecular Formula: C33H35BrN8O3
• Molecular Weight: 671.60 g/mol
• Exact Mass: 670.20
• IUPAC Name: 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]-N-(cyclobutylmethyl)-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
• SMILES: Cc1ncc(-c2ccc3c(c2)c(C(=O)NCC2CCC2)nn3CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)cn1
• InChI: InChI=1S/C33H35BrN8O3/c1-18-7-10-27(34)38-30(18)39-31(44)25-12-33(3)13-26(33)42(25)28(43)17-41-24-9-8-21(22-15-35-19(2)36-16-22)11-23(24)29(40-41)32(45)37-14-20-5-4-6-20/h7-11,15-16,20,25-26H,4-6,12-14,17H2,1-3H3,(H,37,45)(H,38,39,44)/t25-,26+,33-/m0/s1
• InChIKey: SMIZMRFCTDLWHF-REYAJUCUSA-N
• XLogP: 4.82
• TPSA: 135.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.60
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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]-N-(cyclobutylmethyl)-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide?

The IUPAC name of 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]-N-(cyclobutylmethyl)-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide (CID 135318716) is 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]-N-(cyclobutylmethyl)-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide.

What is the SMILES notation for 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]-N-(cyclobutylmethyl)-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide?

The canonical SMILES for 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]-N-(cyclobutylmethyl)-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide is Cc1ncc(-c2ccc3c(c2)c(C(=O)NCC2CCC2)nn3CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)cn1.

What is the InChIKey of 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]-N-(cyclobutylmethyl)-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide?

The InChIKey is SMIZMRFCTDLWHF-REYAJUCUSA-N. The full InChI is InChI=1S/C33H35BrN8O3/c1-18-7-10-27(34)38-30(18)39-31(44)25-12-33(3)13-26(33)42(25)28(43)17-41-24-9-8-21(22-15-35-19(2)36-16-22)11-23(24)29(40-41)32(45)37-14-20-5-4-6-20/h7-11,15-16,20,25-26H,4-6,12-14,17H2,1-3H3,(H,37,45)(H,38,39,44)/t25-,26+,33-/m0/s1.

What are the key properties of 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]-N-(cyclobutylmethyl)-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide?

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]-N-(cyclobutylmethyl)-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide has a molecular weight of 671.60 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-(cyclobutylmethyl)-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide is sourced from PubChem (CID 135318716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).