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

C26H23BrN8O4 — CID 126643070

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-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-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 126643070) has the molecular formula C26H23BrN8O4 and a molecular weight of 591.43 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-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-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 126643070
• Molecular Formula: C26H23BrN8O4
• Molecular Weight: 591.43 g/mol
• Exact Mass: 590.10
• IUPAC Name: (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: COc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(Br)n2)cn1
• InChI: InChI=1S/C26H23BrN8O4/c1-13(36)24-17-5-14(16-8-29-26(39-2)30-9-16)3-4-18(17)34(33-24)12-23(37)35-19-6-15(19)7-20(35)25(38)32-22-11-28-10-21(27)31-22/h3-5,8-11,15,19-20H,6-7,12H2,1-2H3,(H,31,32,38)/t15-,19-,20+/m1/s1
• InChIKey: VNCHFZIVOLJFPL-YSGRDPCXSA-N
• XLogP: 2.89
• TPSA: 145.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.43
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-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-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 126643070) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-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-methoxypyrimidin-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-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is COc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(Br)n2)cn1.

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

The InChIKey is VNCHFZIVOLJFPL-YSGRDPCXSA-N. The full InChI is InChI=1S/C26H23BrN8O4/c1-13(36)24-17-5-14(16-8-29-26(39-2)30-9-16)3-4-18(17)34(33-24)12-23(37)35-19-6-15(19)7-20(35)25(38)32-22-11-28-10-21(27)31-22/h3-5,8-11,15,19-20H,6-7,12H2,1-2H3,(H,31,32,38)/t15-,19-,20+/m1/s1.

What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-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-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 591.43 g/mol, XLogP of 2.89, 7 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-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 126643070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).