2-[6-chloro-1-(cyanomethyl)indazol-3-yl]-N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C23H18ClN9O2 — CID 78050585

About 2-[6-chloro-1-(cyanomethyl)indazol-3-yl]-N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[6-chloro-1-(cyanomethyl)indazol-3-yl]-N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 78050585) has the molecular formula C23H18ClN9O2 and a molecular weight of 487.91 g/mol. Its IUPAC name is 2-[6-chloro-1-(cyanomethyl)indazol-3-yl]-N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: 2-[6-chloro-1-(cyanomethyl)indazol-3-yl]-N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 78050585
• Molecular Formula: C23H18ClN9O2
• Molecular Weight: 487.91 g/mol
• Exact Mass: 487.13
• IUPAC Name: 2-[6-chloro-1-(cyanomethyl)indazol-3-yl]-N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: CC(NC(=O)c1c[nH]c2ncc(-c3nn(CC#N)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1
• InChI: InChI=1S/C23H18ClN9O2/c1-12(23(35)32-10-13(7-26)11-32)29-22(34)16-8-27-21-20(16)30-17(9-28-21)19-15-3-2-14(24)6-18(15)33(31-19)5-4-25/h2-3,6,8-9,12-13H,5,10-11H2,1H3,(H,27,28)(H,29,34)
• InChIKey: RFYHVNDPZDRLAL-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 156.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.91
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-(cyanomethyl)indazol-3-yl]-N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of 2-[6-chloro-1-(cyanomethyl)indazol-3-yl]-N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 78050585) is 2-[6-chloro-1-(cyanomethyl)indazol-3-yl]-N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

What is the SMILES notation for 2-[6-chloro-1-(cyanomethyl)indazol-3-yl]-N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The canonical SMILES for 2-[6-chloro-1-(cyanomethyl)indazol-3-yl]-N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(NC(=O)c1c[nH]c2ncc(-c3nn(CC#N)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1.

What is the InChIKey of 2-[6-chloro-1-(cyanomethyl)indazol-3-yl]-N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is RFYHVNDPZDRLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN9O2/c1-12(23(35)32-10-13(7-26)11-32)29-22(34)16-8-27-21-20(16)30-17(9-28-21)19-15-3-2-14(24)6-18(15)33(31-19)5-4-25/h2-3,6,8-9,12-13H,5,10-11H2,1H3,(H,27,28)(H,29,34).

What are the key properties of 2-[6-chloro-1-(cyanomethyl)indazol-3-yl]-N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

2-[6-chloro-1-(cyanomethyl)indazol-3-yl]-N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 487.91 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-1-(cyanomethyl)indazol-3-yl]-N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 78050585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).