N-[2-[(3-aminocyclobutanecarbonyl)amino]ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

C28H29F3N10O2 — CID 168822295

About N-[2-[(3-aminocyclobutanecarbonyl)amino]ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

N-[2-[(3-aminocyclobutanecarbonyl)amino]ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (PubChem CID 168822295) has the molecular formula C28H29F3N10O2 and a molecular weight of 594.60 g/mol. Its IUPAC name is N-[2-[(3-aminocyclobutanecarbonyl)amino]ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

Molecular Properties

• Compound Name: N-[2-[(3-aminocyclobutanecarbonyl)amino]ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
• PubChem CID: 168822295
• Molecular Formula: C28H29F3N10O2
• Molecular Weight: 594.60 g/mol
• Exact Mass: 594.24
• IUPAC Name: N-[2-[(3-aminocyclobutanecarbonyl)amino]ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
• SMILES: CCc1cc(Nc2nccn3c(-c4cn(CC#N)nc4C(F)(F)F)cnc23)ccc1C(=O)NCCNC(=O)C1CC(N)C1
• InChI: InChI=1S/C28H29F3N10O2/c1-2-16-13-19(3-4-20(16)27(43)36-7-6-35-26(42)17-11-18(33)12-17)38-24-25-37-14-22(41(25)10-8-34-24)21-15-40(9-5-32)39-23(21)28(29,30)31/h3-4,8,10,13-15,17-18H,2,6-7,9,11-12,33H2,1H3,(H,34,38)(H,35,42)(H,36,43)
• InChIKey: SKZCJBDIRDDJOJ-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 168.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.60
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-[(3-aminocyclobutanecarbonyl)amino]ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (CID 168822295) is N-[2-[(3-aminocyclobutanecarbonyl)amino]ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

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

The canonical SMILES for N-[2-[(3-aminocyclobutanecarbonyl)amino]ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is CCc1cc(Nc2nccn3c(-c4cn(CC#N)nc4C(F)(F)F)cnc23)ccc1C(=O)NCCNC(=O)C1CC(N)C1.

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

The InChIKey is SKZCJBDIRDDJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N10O2/c1-2-16-13-19(3-4-20(16)27(43)36-7-6-35-26(42)17-11-18(33)12-17)38-24-25-37-14-22(41(25)10-8-34-24)21-15-40(9-5-32)39-23(21)28(29,30)31/h3-4,8,10,13-15,17-18H,2,6-7,9,11-12,33H2,1H3,(H,34,38)(H,35,42)(H,36,43).

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

N-[2-[(3-aminocyclobutanecarbonyl)amino]ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide has a molecular weight of 594.60 g/mol, XLogP of 3.02, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3-aminocyclobutanecarbonyl)amino]ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is sourced from PubChem (CID 168822295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).