N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide

C22H19ClF3N9O2 — CID 157025351

About N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide

N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide (PubChem CID 157025351) has the molecular formula C22H19ClF3N9O2 and a molecular weight of 533.90 g/mol. Its IUPAC name is N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
• PubChem CID: 157025351
• Molecular Formula: C22H19ClF3N9O2
• Molecular Weight: 533.90 g/mol
• Exact Mass: 533.13
• IUPAC Name: N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
• SMILES: NC1CN(C(=O)CNC(=O)c2ccc(Nc3nccn4c(-c5cn[nH]c5C(F)(F)F)cnc34)cc2Cl)C1
• InChI: InChI=1S/C22H19ClF3N9O2/c23-15-5-12(1-2-13(15)21(37)30-8-17(36)34-9-11(27)10-34)32-19-20-29-7-16(35(20)4-3-28-19)14-6-31-33-18(14)22(24,25)26/h1-7,11H,8-10,27H2,(H,28,32)(H,30,37)(H,31,33)
• InChIKey: YFNXKJNLXGVBRN-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 146.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.90
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?

The IUPAC name of N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide (CID 157025351) is N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide.

What is the SMILES notation for N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?

The canonical SMILES for N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide is NC1CN(C(=O)CNC(=O)c2ccc(Nc3nccn4c(-c5cn[nH]c5C(F)(F)F)cnc34)cc2Cl)C1.

What is the InChIKey of N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?

The InChIKey is YFNXKJNLXGVBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N9O2/c23-15-5-12(1-2-13(15)21(37)30-8-17(36)34-9-11(27)10-34)32-19-20-29-7-16(35(20)4-3-28-19)14-6-31-33-18(14)22(24,25)26/h1-7,11H,8-10,27H2,(H,28,32)(H,30,37)(H,31,33).

What are the key properties of N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?

N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide has a molecular weight of 533.90 g/mol, XLogP of 2.43, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide is sourced from PubChem (CID 157025351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).