(1S,3S,5S)-2-[2-[3-acetyl-7-cyclopropyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C32H32BrN7O3 — CID 158574560

About (1S,3S,5S)-2-[2-[3-acetyl-7-cyclopropyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,3S,5S)-2-[2-[3-acetyl-7-cyclopropyl-5-(2-methylpyrimidin-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 158574560) has the molecular formula C32H32BrN7O3 and a molecular weight of 642.56 g/mol. Its IUPAC name is (1S,3S,5S)-2-[2-[3-acetyl-7-cyclopropyl-5-(2-methylpyrimidin-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: (1S,3S,5S)-2-[2-[3-acetyl-7-cyclopropyl-5-(2-methylpyrimidin-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: 158574560
• Molecular Formula: C32H32BrN7O3
• Molecular Weight: 642.56 g/mol
• Exact Mass: 641.17
• IUPAC Name: (1S,3S,5S)-2-[2-[3-acetyl-7-cyclopropyl-5-(2-methylpyrimidin-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]3C[C@@]3(C)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2c(C3CC3)cc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C32H32BrN7O3/c1-16-5-8-26(33)36-30(16)37-31(43)24-11-32(4)12-25(32)40(24)27(42)15-39-29-22(19-6-7-19)9-20(21-13-34-18(3)35-14-21)10-23(29)28(38-39)17(2)41/h5,8-10,13-14,19,24-25H,6-7,11-12,15H2,1-4H3,(H,36,37,43)/t24-,25-,32+/m0/s1
• InChIKey: HSMRPYPHPQDHLG-PNRGXICFSA-N
• XLogP: 5.37
• TPSA: 122.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.56
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
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 (1S,3S,5S)-2-[2-[3-acetyl-7-cyclopropyl-5-(2-methylpyrimidin-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 (1S,3S,5S)-2-[2-[3-acetyl-7-cyclopropyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 158574560) is (1S,3S,5S)-2-[2-[3-acetyl-7-cyclopropyl-5-(2-methylpyrimidin-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 (1S,3S,5S)-2-[2-[3-acetyl-7-cyclopropyl-5-(2-methylpyrimidin-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 (1S,3S,5S)-2-[2-[3-acetyl-7-cyclopropyl-5-(2-methylpyrimidin-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]3C[C@@]3(C)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2c(C3CC3)cc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (1S,3S,5S)-2-[2-[3-acetyl-7-cyclopropyl-5-(2-methylpyrimidin-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 HSMRPYPHPQDHLG-PNRGXICFSA-N. The full InChI is InChI=1S/C32H32BrN7O3/c1-16-5-8-26(33)36-30(16)37-31(43)24-11-32(4)12-25(32)40(24)27(42)15-39-29-22(19-6-7-19)9-20(21-13-34-18(3)35-14-21)10-23(29)28(38-39)17(2)41/h5,8-10,13-14,19,24-25H,6-7,11-12,15H2,1-4H3,(H,36,37,43)/t24-,25-,32+/m0/s1.

What are the key properties of (1S,3S,5S)-2-[2-[3-acetyl-7-cyclopropyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1S,3S,5S)-2-[2-[3-acetyl-7-cyclopropyl-5-(2-methylpyrimidin-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 642.56 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,5S)-2-[2-[3-acetyl-7-cyclopropyl-5-(2-methylpyrimidin-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 158574560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).