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-cyclopropyl-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide

C31H31BrN8O3 — CID 135318028

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-cyclopropyl-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-cyclopropyl-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide (PubChem CID 135318028) has the molecular formula C31H31BrN8O3 and a molecular weight of 643.55 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-cyclopropyl-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-cyclopropyl-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
• PubChem CID: 135318028
• Molecular Formula: C31H31BrN8O3
• Molecular Weight: 643.55 g/mol
• Exact Mass: 642.17
• 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-cyclopropyl-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
• SMILES: Cc1ncc(-c2ccc3c(c2)c(C(=O)NC2CC2)nn3CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)cn1
• InChI: InChI=1S/C31H31BrN8O3/c1-16-4-9-25(32)36-28(16)37-29(42)23-11-31(3)12-24(31)40(23)26(41)15-39-22-8-5-18(19-13-33-17(2)34-14-19)10-21(22)27(38-39)30(43)35-20-6-7-20/h4-5,8-10,13-14,20,23-24H,6-7,11-12,15H2,1-3H3,(H,35,43)(H,36,37,42)/t23-,24+,31-/m0/s1
• InChIKey: REKKNQMLGKVEKU-JLELKNTQSA-N
• XLogP: 4.18
• TPSA: 135.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.55
LogP ≤ 5	4.18
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-cyclopropyl-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-cyclopropyl-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide (CID 135318028) 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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide is Cc1ncc(-c2ccc3c(c2)c(C(=O)NC2CC2)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-cyclopropyl-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide?

The InChIKey is REKKNQMLGKVEKU-JLELKNTQSA-N. The full InChI is InChI=1S/C31H31BrN8O3/c1-16-4-9-25(32)36-28(16)37-29(42)23-11-31(3)12-24(31)40(23)26(41)15-39-22-8-5-18(19-13-33-17(2)34-14-19)10-21(22)27(38-39)30(43)35-20-6-7-20/h4-5,8-10,13-14,20,23-24H,6-7,11-12,15H2,1-3H3,(H,35,43)(H,36,37,42)/t23-,24+,31-/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-cyclopropyl-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-cyclopropyl-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide has a molecular weight of 643.55 g/mol, XLogP of 4.18, 7 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-cyclopropyl-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide is sourced from PubChem (CID 135318028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).