(2S)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]pyrrolidine-2-carboxamide

C₂₆H₂₈F₃N₉O₂ — CID 157025278

About (2S)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]pyrrolidine-2-carboxamide

(2S)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]pyrrolidine-2-carboxamide (PubChem CID 157025278) has the molecular formula C₂₆H₂₈F₃N₉O₂ and a molecular weight of 555.57 g/mol. Its IUPAC name is (2S)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 157025278
• Molecular Formula: C₂₆H₂₈F₃N₉O₂
• Molecular Weight: 555.57 g/mol
• Exact Mass: 555.23
• IUPAC Name: (2S)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]pyrrolidine-2-carboxamide
• SMILES: CCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)NCCNC(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C26H28F3N9O2/c1-2-15-12-16(5-6-17(15)24(39)32-8-9-33-25(40)19-4-3-7-30-19)36-22-23-34-14-20(38(23)11-10-31-22)18-13-35-37-21(18)26(27,28)29/h5-6,10-14,19,30H,2-4,7-9H2,1H3,(H,31,36)(H,32,39)(H,33,40)(H,35,37)/t19-/m0/s1
• InChIKey: ZHZOPERJAZVEFE-IBGZPJMESA-N
• XLogP: 3.04
• TPSA: 141.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.57
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]pyrrolidine-2-carboxamide (CID 157025278) is (2S)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]pyrrolidine-2-carboxamide is CCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)NCCNC(=O)[C@@H]1CCCN1.

What is the InChIKey of (2S)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is ZHZOPERJAZVEFE-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28F3N9O2/c1-2-15-12-16(5-6-17(15)24(39)32-8-9-33-25(40)19-4-3-7-30-19)36-22-23-34-14-20(38(23)11-10-31-22)18-13-35-37-21(18)26(27,28)29/h5-6,10-14,19,30H,2-4,7-9H2,1H3,(H,31,36)(H,32,39)(H,33,40)(H,35,37)/t19-/m0/s1.

What are the key properties of (2S)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]pyrrolidine-2-carboxamide?

(2S)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 555.57 g/mol, XLogP of 3.04, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 157025278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157025278 — identifiers, structure, computed properties (public domain)

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