N-(azetidin-3-ylmethyl)-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

C₂₅H₂₅F₅N₈O — CID 157025062

About N-(azetidin-3-ylmethyl)-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

N-(azetidin-3-ylmethyl)-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (PubChem CID 157025062) has the molecular formula C₂₅H₂₅F₅N₈O and a molecular weight of 548.52 g/mol. Its IUPAC name is N-(azetidin-3-ylmethyl)-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

Molecular Properties

• Compound Name: N-(azetidin-3-ylmethyl)-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
• PubChem CID: 157025062
• Molecular Formula: C₂₅H₂₅F₅N₈O
• Molecular Weight: 548.52 g/mol
• Exact Mass: 548.21
• IUPAC Name: N-(azetidin-3-ylmethyl)-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
• SMILES: CCc1cc(Nc2nccn3c(-c4cn(CC(F)F)nc4C(F)(F)F)cnc23)ccc1C(=O)NCC1CNC1
• InChI: InChI=1S/C25H25F5N8O/c1-2-15-7-16(3-4-17(15)24(39)34-10-14-8-31-9-14)35-22-23-33-11-19(38(23)6-5-32-22)18-12-37(13-20(26)27)36-21(18)25(28,29)30/h3-7,11-12,14,20,31H,2,8-10,13H2,1H3,(H,32,35)(H,34,39)
• InChIKey: RTUOVHQITNLZRG-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 101.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.52
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-ylmethyl)-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

The IUPAC name of N-(azetidin-3-ylmethyl)-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (CID 157025062) is N-(azetidin-3-ylmethyl)-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

What is the SMILES notation for N-(azetidin-3-ylmethyl)-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

The canonical SMILES for N-(azetidin-3-ylmethyl)-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is CCc1cc(Nc2nccn3c(-c4cn(CC(F)F)nc4C(F)(F)F)cnc23)ccc1C(=O)NCC1CNC1.

What is the InChIKey of N-(azetidin-3-ylmethyl)-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

The InChIKey is RTUOVHQITNLZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F5N8O/c1-2-15-7-16(3-4-17(15)24(39)34-10-14-8-31-9-14)35-22-23-33-11-19(38(23)6-5-32-22)18-12-37(13-20(26)27)36-21(18)25(28,29)30/h3-7,11-12,14,20,31H,2,8-10,13H2,1H3,(H,32,35)(H,34,39).

What are the key properties of N-(azetidin-3-ylmethyl)-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

N-(azetidin-3-ylmethyl)-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide has a molecular weight of 548.52 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(azetidin-3-ylmethyl)-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is sourced from PubChem (CID 157025062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157025062 — identifiers, structure, computed properties (public domain)

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