1-[2-[(3S,5R)-3-[2-(6-bromopyrazin-2-yl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide

C20H18BrN7O3 — CID 158459342

About 1-[2-[(3S,5R)-3-[2-(6-bromopyrazin-2-yl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide

1-[2-[(3S,5R)-3-[2-(6-bromopyrazin-2-yl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide (PubChem CID 158459342) has the molecular formula C20H18BrN7O3 and a molecular weight of 484.31 g/mol. Its IUPAC name is 1-[2-[(3S,5R)-3-[2-(6-bromopyrazin-2-yl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(3S,5R)-3-[2-(6-bromopyrazin-2-yl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide
• PubChem CID: 158459342
• Molecular Formula: C20H18BrN7O3
• Molecular Weight: 484.31 g/mol
• Exact Mass: 483.07
• IUPAC Name: 1-[2-[(3S,5R)-3-[2-(6-bromopyrazin-2-yl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2C3C[C@@H]3C[C@H]2C(=O)Cc2cncc(Br)n2)c2ncccc12
• InChI: InChI=1S/C20H18BrN7O3/c21-16-8-23-7-11(25-16)6-15(29)14-5-10-4-13(10)28(14)17(30)9-27-20-12(2-1-3-24-20)18(26-27)19(22)31/h1-3,7-8,10,13-14H,4-6,9H2,(H2,22,31)/t10-,13?,14+/m1/s1
• InChIKey: JIHLKCPIBWEBPH-QQMGMQKYSA-N
• XLogP: 0.88
• TPSA: 136.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.31
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,5R)-3-[2-(6-bromopyrazin-2-yl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide?

The IUPAC name of 1-[2-[(3S,5R)-3-[2-(6-bromopyrazin-2-yl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide (CID 158459342) is 1-[2-[(3S,5R)-3-[2-(6-bromopyrazin-2-yl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide.

What is the SMILES notation for 1-[2-[(3S,5R)-3-[2-(6-bromopyrazin-2-yl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide?

The canonical SMILES for 1-[2-[(3S,5R)-3-[2-(6-bromopyrazin-2-yl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide is NC(=O)c1nn(CC(=O)N2C3C[C@@H]3C[C@H]2C(=O)Cc2cncc(Br)n2)c2ncccc12.

What is the InChIKey of 1-[2-[(3S,5R)-3-[2-(6-bromopyrazin-2-yl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide?

The InChIKey is JIHLKCPIBWEBPH-QQMGMQKYSA-N. The full InChI is InChI=1S/C20H18BrN7O3/c21-16-8-23-7-11(25-16)6-15(29)14-5-10-4-13(10)28(14)17(30)9-27-20-12(2-1-3-24-20)18(26-27)19(22)31/h1-3,7-8,10,13-14H,4-6,9H2,(H2,22,31)/t10-,13?,14+/m1/s1.

What are the key properties of 1-[2-[(3S,5R)-3-[2-(6-bromopyrazin-2-yl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide?

1-[2-[(3S,5R)-3-[2-(6-bromopyrazin-2-yl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide has a molecular weight of 484.31 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S,5R)-3-[2-(6-bromopyrazin-2-yl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 158459342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).