4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-[(3-hydroxyazetidin-3-yl)methylamino]-2-oxoethyl]benzamide

C27H28F5N9O3 — CID 157025628

About 4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-[(3-hydroxyazetidin-3-yl)methylamino]-2-oxoethyl]benzamide

4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-[(3-hydroxyazetidin-3-yl)methylamino]-2-oxoethyl]benzamide (PubChem CID 157025628) has the molecular formula C27H28F5N9O3 and a molecular weight of 621.57 g/mol. Its IUPAC name is 4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-[(3-hydroxyazetidin-3-yl)methylamino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-[(3-hydroxyazetidin-3-yl)methylamino]-2-oxoethyl]benzamide
• PubChem CID: 157025628
• Molecular Formula: C27H28F5N9O3
• Molecular Weight: 621.57 g/mol
• Exact Mass: 621.22
• IUPAC Name: 4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-[(3-hydroxyazetidin-3-yl)methylamino]-2-oxoethyl]benzamide
• SMILES: CCc1cc(Nc2nccn3c(-c4cn(CC(F)F)nc4C(F)(F)F)cnc23)ccc1C(=O)NCC(=O)NCC1(O)CNC1
• InChI: InChI=1S/C27H28F5N9O3/c1-2-15-7-16(3-4-17(15)25(43)36-9-21(42)37-14-26(44)12-33-13-26)38-23-24-35-8-19(41(24)6-5-34-23)18-10-40(11-20(28)29)39-22(18)27(30,31)32/h3-8,10,20,33,44H,2,9,11-14H2,1H3,(H,34,38)(H,36,43)(H,37,42)
• InChIKey: JLRLEFHSNYEYBB-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 150.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.57
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-[(3-hydroxyazetidin-3-yl)methylamino]-2-oxoethyl]benzamide?

The IUPAC name of 4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-[(3-hydroxyazetidin-3-yl)methylamino]-2-oxoethyl]benzamide (CID 157025628) is 4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-[(3-hydroxyazetidin-3-yl)methylamino]-2-oxoethyl]benzamide.

What is the SMILES notation for 4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-[(3-hydroxyazetidin-3-yl)methylamino]-2-oxoethyl]benzamide?

The canonical SMILES for 4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-[(3-hydroxyazetidin-3-yl)methylamino]-2-oxoethyl]benzamide is CCc1cc(Nc2nccn3c(-c4cn(CC(F)F)nc4C(F)(F)F)cnc23)ccc1C(=O)NCC(=O)NCC1(O)CNC1.

What is the InChIKey of 4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-[(3-hydroxyazetidin-3-yl)methylamino]-2-oxoethyl]benzamide?

The InChIKey is JLRLEFHSNYEYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F5N9O3/c1-2-15-7-16(3-4-17(15)25(43)36-9-21(42)37-14-26(44)12-33-13-26)38-23-24-35-8-19(41(24)6-5-34-23)18-10-40(11-20(28)29)39-22(18)27(30,31)32/h3-8,10,20,33,44H,2,9,11-14H2,1H3,(H,34,38)(H,36,43)(H,37,42).

What are the key properties of 4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-[(3-hydroxyazetidin-3-yl)methylamino]-2-oxoethyl]benzamide?

4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-[(3-hydroxyazetidin-3-yl)methylamino]-2-oxoethyl]benzamide has a molecular weight of 621.57 g/mol, XLogP of 2.36, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-[(3-hydroxyazetidin-3-yl)methylamino]-2-oxoethyl]benzamide is sourced from PubChem (CID 157025628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).