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

C27H30F5N9O2 — CID 157025166

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

N-[3-[[(2R)-2-aminopropanoyl]amino]propyl]-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (PubChem CID 157025166) has the molecular formula C27H30F5N9O2 and a molecular weight of 607.59 g/mol. Its IUPAC name is N-[3-[[(2R)-2-aminopropanoyl]amino]propyl]-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-[3-[[(2R)-2-aminopropanoyl]amino]propyl]-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
• PubChem CID: 157025166
• Molecular Formula: C27H30F5N9O2
• Molecular Weight: 607.59 g/mol
• Exact Mass: 607.24
• IUPAC Name: N-[3-[[(2R)-2-aminopropanoyl]amino]propyl]-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)NCCCNC(=O)[C@@H](C)N
• InChI: InChI=1S/C27H30F5N9O2/c1-3-16-11-17(5-6-18(16)26(43)36-8-4-7-35-25(42)15(2)33)38-23-24-37-12-20(41(24)10-9-34-23)19-13-40(14-21(28)29)39-22(19)27(30,31)32/h5-6,9-13,15,21H,3-4,7-8,14,33H2,1-2H3,(H,34,38)(H,35,42)(H,36,43)/t15-/m1/s1
• InChIKey: GQBIMEILZSQCKH-OAHLLOKOSA-N
• XLogP: 3.77
• TPSA: 144.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.59
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2R)-2-aminopropanoyl]amino]propyl]-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-[3-[[(2R)-2-aminopropanoyl]amino]propyl]-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (CID 157025166) is N-[3-[[(2R)-2-aminopropanoyl]amino]propyl]-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-[3-[[(2R)-2-aminopropanoyl]amino]propyl]-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-[3-[[(2R)-2-aminopropanoyl]amino]propyl]-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)NCCCNC(=O)[C@@H](C)N.

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

The InChIKey is GQBIMEILZSQCKH-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H30F5N9O2/c1-3-16-11-17(5-6-18(16)26(43)36-8-4-7-35-25(42)15(2)33)38-23-24-37-12-20(41(24)10-9-34-23)19-13-40(14-21(28)29)39-22(19)27(30,31)32/h5-6,9-13,15,21H,3-4,7-8,14,33H2,1-2H3,(H,34,38)(H,35,42)(H,36,43)/t15-/m1/s1.

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

N-[3-[[(2R)-2-aminopropanoyl]amino]propyl]-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 607.59 g/mol, XLogP of 3.77, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(2R)-2-aminopropanoyl]amino]propyl]-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 157025166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).