(2S)-N-[2-[[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]pyrrolidine-2-carboxamide

C₂₈H₂₉F₃N₁₀O₂ — CID 157025512

About (2S)-N-[2-[[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]pyrrolidine-2-carboxamide

(2S)-N-[2-[[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]pyrrolidine-2-carboxamide (PubChem CID 157025512) has the molecular formula C₂₈H₂₉F₃N₁₀O₂ and a molecular weight of 594.60 g/mol. Its IUPAC name is (2S)-N-[2-[[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 157025512
• Molecular Formula: C₂₈H₂₉F₃N₁₀O₂
• Molecular Weight: 594.60 g/mol
• Exact Mass: 594.24
• IUPAC Name: (2S)-N-[2-[[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]pyrrolidine-2-carboxamide
• SMILES: CCc1cc(Nc2nccn3c(-c4cn(CC#N)nc4C(F)(F)F)cnc23)ccc1C(=O)NCCNC(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C28H29F3N10O2/c1-2-17-14-18(5-6-19(17)26(42)35-9-10-36-27(43)21-4-3-8-33-21)38-24-25-37-15-22(41(25)13-11-34-24)20-16-40(12-7-32)39-23(20)28(29,30)31/h5-6,11,13-16,21,33H,2-4,8-10,12H2,1H3,(H,34,38)(H,35,42)(H,36,43)/t21-/m0/s1
• InChIKey: SWXRZBYDVGLBQL-NRFANRHFSA-N
• XLogP: 3.04
• TPSA: 154.06 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	3.04
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 (2S)-N-[2-[[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[2-[[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]pyrrolidine-2-carboxamide (CID 157025512) is (2S)-N-[2-[[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[2-[[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]pyrrolidine-2-carboxamide is CCc1cc(Nc2nccn3c(-c4cn(CC#N)nc4C(F)(F)F)cnc23)ccc1C(=O)NCCNC(=O)[C@@H]1CCCN1.

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

The InChIKey is SWXRZBYDVGLBQL-NRFANRHFSA-N. The full InChI is InChI=1S/C28H29F3N10O2/c1-2-17-14-18(5-6-19(17)26(42)35-9-10-36-27(43)21-4-3-8-33-21)38-24-25-37-15-22(41(25)13-11-34-24)20-16-40(12-7-32)39-23(20)28(29,30)31/h5-6,11,13-16,21,33H,2-4,8-10,12H2,1H3,(H,34,38)(H,35,42)(H,36,43)/t21-/m0/s1.

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

(2S)-N-[2-[[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 594.60 g/mol, XLogP of 3.04, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 157025512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157025512 — identifiers, structure, computed properties (public domain)

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