(1R,3S,5R)-2-[2-[3-acetyl-5-(2-cyclopropylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C28H25BrN8O3 — CID 126642910

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-cyclopropylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-cyclopropylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 126642910) has the molecular formula C28H25BrN8O3 and a molecular weight of 601.47 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-cyclopropylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-[3-acetyl-5-(2-cyclopropylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 126642910
• Molecular Formula: C28H25BrN8O3
• Molecular Weight: 601.47 g/mol
• Exact Mass: 600.12
• IUPAC Name: (1R,3S,5R)-2-[2-[3-acetyl-5-(2-cyclopropylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(-c3cnc(C4CC4)nc3)cc12
• InChI: InChI=1S/C28H25BrN8O3/c1-14(38)26-19-6-16(18-9-31-27(32-10-18)15-2-3-15)4-5-20(19)36(35-26)13-25(39)37-21-7-17(21)8-22(37)28(40)34-24-12-30-11-23(29)33-24/h4-6,9-12,15,17,21-22H,2-3,7-8,13H2,1H3,(H,33,34,40)/t17-,21-,22+/m1/s1
• InChIKey: APQVKDPNOBAMDT-YHYVQYDKSA-N
• XLogP: 3.75
• TPSA: 135.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.47
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-cyclopropylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 126642910) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-cyclopropylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

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

The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-cyclopropylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(-c3cnc(C4CC4)nc3)cc12.

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

The InChIKey is APQVKDPNOBAMDT-YHYVQYDKSA-N. The full InChI is InChI=1S/C28H25BrN8O3/c1-14(38)26-19-6-16(18-9-31-27(32-10-18)15-2-3-15)4-5-20(19)36(35-26)13-25(39)37-21-7-17(21)8-22(37)28(40)34-24-12-30-11-23(29)33-24/h4-6,9-12,15,17,21-22H,2-3,7-8,13H2,1H3,(H,33,34,40)/t17-,21-,22+/m1/s1.

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

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-cyclopropylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 601.47 g/mol, XLogP of 3.75, 7 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-cyclopropylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 126642910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).