(1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(dimethylamino)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C31H33BrN8O3 — CID 135318155

About (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(dimethylamino)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(dimethylamino)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318155) has the molecular formula C31H33BrN8O3 and a molecular weight of 645.56 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(dimethylamino)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(dimethylamino)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 135318155
• Molecular Formula: C31H33BrN8O3
• Molecular Weight: 645.56 g/mol
• Exact Mass: 644.19
• IUPAC Name: (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(dimethylamino)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(CN(C)C)nc3)cc12
• InChI: InChI=1S/C31H33BrN8O3/c1-17-6-9-25(32)35-29(17)36-30(43)23-11-31(3)12-24(31)40(23)27(42)16-39-22-8-7-19(10-21(22)28(37-39)18(2)41)20-13-33-26(34-14-20)15-38(4)5/h6-10,13-14,23-24H,11-12,15-16H2,1-5H3,(H,35,36,43)/t23-,24+,31-/m0/s1
• InChIKey: HPARFAZEOKQBKG-JLELKNTQSA-N
• XLogP: 4.24
• TPSA: 126.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.56
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(dimethylamino)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(dimethylamino)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318155) is (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(dimethylamino)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-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-[(dimethylamino)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(dimethylamino)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(CN(C)C)nc3)cc12.

What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(dimethylamino)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is HPARFAZEOKQBKG-JLELKNTQSA-N. The full InChI is InChI=1S/C31H33BrN8O3/c1-17-6-9-25(32)35-29(17)36-30(43)23-11-31(3)12-24(31)40(23)27(42)16-39-22-8-7-19(10-21(22)28(37-39)18(2)41)20-13-33-26(34-14-20)15-38(4)5/h6-10,13-14,23-24H,11-12,15-16H2,1-5H3,(H,35,36,43)/t23-,24+,31-/m0/s1.

What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(dimethylamino)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(dimethylamino)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 645.56 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(dimethylamino)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).