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

C31H32BrN7O3 — CID 167316839

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-propanoylpyrimidin-5-yl)indazol-1-yl]ethyl]-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-propanoylpyrimidin-5-yl)indazol-1-yl]ethyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 167316839) has the molecular formula C31H32BrN7O3 and a molecular weight of 630.55 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-propanoylpyrimidin-5-yl)indazol-1-yl]ethyl]-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-propanoylpyrimidin-5-yl)indazol-1-yl]ethyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 167316839
• Molecular Formula: C31H32BrN7O3
• Molecular Weight: 630.55 g/mol
• Exact Mass: 629.17
• IUPAC Name: (1R,3S,5R)-2-[2-[3-acetyl-5-(2-propanoylpyrimidin-5-yl)indazol-1-yl]ethyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CCC(=O)c1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CCN2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)cn1
• InChI: InChI=1S/C31H32BrN7O3/c1-5-24(41)29-33-15-20(16-34-29)19-7-8-22-21(12-19)27(18(3)40)37-39(22)11-10-38-23(13-31(4)14-25(31)38)30(42)36-28-17(2)6-9-26(32)35-28/h6-9,12,15-16,23,25H,5,10-11,13-14H2,1-4H3,(H,35,36,42)/t23-,25+,31-/m0/s1
• InChIKey: JGATXLOOBNJTDD-QXTPGCHQSA-N
• XLogP: 5.25
• TPSA: 122.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.55
LogP ≤ 5	5.25
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-propanoylpyrimidin-5-yl)indazol-1-yl]ethyl]-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-propanoylpyrimidin-5-yl)indazol-1-yl]ethyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 167316839) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-propanoylpyrimidin-5-yl)indazol-1-yl]ethyl]-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-propanoylpyrimidin-5-yl)indazol-1-yl]ethyl]-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-propanoylpyrimidin-5-yl)indazol-1-yl]ethyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CCC(=O)c1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CCN2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)cn1.

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

The InChIKey is JGATXLOOBNJTDD-QXTPGCHQSA-N. The full InChI is InChI=1S/C31H32BrN7O3/c1-5-24(41)29-33-15-20(16-34-29)19-7-8-22-21(12-19)27(18(3)40)37-39(22)11-10-38-23(13-31(4)14-25(31)38)30(42)36-28-17(2)6-9-26(32)35-28/h6-9,12,15-16,23,25H,5,10-11,13-14H2,1-4H3,(H,35,36,42)/t23-,25+,31-/m0/s1.

What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-propanoylpyrimidin-5-yl)indazol-1-yl]ethyl]-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-propanoylpyrimidin-5-yl)indazol-1-yl]ethyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 630.55 g/mol, XLogP of 5.25, 9 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-propanoylpyrimidin-5-yl)indazol-1-yl]ethyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 167316839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).