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

C31H32BrN7O5 — CID 164517618

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

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 164517618) has the molecular formula C31H32BrN7O5 and a molecular weight of 662.55 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 164517618
• Molecular Formula: C31H32BrN7O5
• Molecular Weight: 662.55 g/mol
• Exact Mass: 661.16
• IUPAC Name: (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: COCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@]2(COC)C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21
• InChI: InChI=1S/C31H32BrN7O5/c1-17(40)28-22-9-19(21-12-33-18(2)34-13-21)5-7-23(22)38(37-28)14-27(41)39-24(10-31(16-44-4)11-25(31)39)30(42)36-29-20(15-43-3)6-8-26(32)35-29/h5-9,12-13,24-25H,10-11,14-16H2,1-4H3,(H,35,36,42)/t24-,25+,31+/m0/s1
• InChIKey: UMDGFUXLFNFABQ-NVDQFQLTSA-N
• XLogP: 3.95
• TPSA: 141.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.55
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 164517618) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

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

The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is COCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@]2(COC)C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21.

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

The InChIKey is UMDGFUXLFNFABQ-NVDQFQLTSA-N. The full InChI is InChI=1S/C31H32BrN7O5/c1-17(40)28-22-9-19(21-12-33-18(2)34-13-21)5-7-23(22)38(37-28)14-27(41)39-24(10-31(16-44-4)11-25(31)39)30(42)36-29-20(15-43-3)6-8-26(32)35-29/h5-9,12-13,24-25H,10-11,14-16H2,1-4H3,(H,35,36,42)/t24-,25+,31+/m0/s1.

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

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 662.55 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 164517618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).