(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-4-(2-phenylethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C36H34BrN7O3 — CID 170089687

About (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-4-(2-phenylethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-4-(2-phenylethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 170089687) has the molecular formula C36H34BrN7O3 and a molecular weight of 692.62 g/mol. Its IUPAC name is (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-4-(2-phenylethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-4-(2-phenylethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 170089687
• Molecular Formula: C36H34BrN7O3
• Molecular Weight: 692.62 g/mol
• Exact Mass: 691.19
• IUPAC Name: (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-4-(2-phenylethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C3C[C@]3(C)C[C@H]2C(=O)Nc2cc(CCc3ccccc3)cc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C36H34BrN7O3/c1-21(45)34-27-15-25(26-18-38-22(2)39-19-26)11-12-28(27)43(42-34)20-33(46)44-29(16-36(3)17-30(36)44)35(47)41-32-14-24(13-31(37)40-32)10-9-23-7-5-4-6-8-23/h4-8,11-15,18-19,29-30H,9-10,16-17,20H2,1-3H3,(H,40,41,47)/t29-,30?,36-/m0/s1
• InChIKey: SVMUVGIRHHYRBG-KKJSRENLSA-N
• XLogP: 5.97
• TPSA: 122.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.62
LogP ≤ 5	5.97
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 (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-4-(2-phenylethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-4-(2-phenylethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 170089687) is (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-4-(2-phenylethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-4-(2-phenylethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-4-(2-phenylethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2C3C[C@]3(C)C[C@H]2C(=O)Nc2cc(CCc3ccccc3)cc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-4-(2-phenylethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is SVMUVGIRHHYRBG-KKJSRENLSA-N. The full InChI is InChI=1S/C36H34BrN7O3/c1-21(45)34-27-15-25(26-18-38-22(2)39-19-26)11-12-28(27)43(42-34)20-33(46)44-29(16-36(3)17-30(36)44)35(47)41-32-14-24(13-31(37)40-32)10-9-23-7-5-4-6-8-23/h4-8,11-15,18-19,29-30H,9-10,16-17,20H2,1-3H3,(H,40,41,47)/t29-,30?,36-/m0/s1.

What are the key properties of (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-4-(2-phenylethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-4-(2-phenylethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 692.62 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-4-(2-phenylethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 170089687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).