N-[3-[[(1R,3S)-3-aminocyclopentanecarbonyl]amino]propyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide

C₂₈H₃₂F₃N₉O₂ — CID 157024716

About N-[3-[[(1R,3S)-3-aminocyclopentanecarbonyl]amino]propyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide

N-[3-[[(1R,3S)-3-aminocyclopentanecarbonyl]amino]propyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide (PubChem CID 157024716) has the molecular formula C₂₈H₃₂F₃N₉O₂ and a molecular weight of 583.62 g/mol. Its IUPAC name is N-[3-[[(1R,3S)-3-aminocyclopentanecarbonyl]amino]propyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[3-[[(1R,3S)-3-aminocyclopentanecarbonyl]amino]propyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
• PubChem CID: 157024716
• Molecular Formula: C₂₈H₃₂F₃N₉O₂
• Molecular Weight: 583.62 g/mol
• Exact Mass: 583.26
• IUPAC Name: N-[3-[[(1R,3S)-3-aminocyclopentanecarbonyl]amino]propyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
• SMILES: CCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)NCCCNC(=O)[C@@H]1CC[C@H](N)C1
• InChI: InChI=1S/C28H32F3N9O2/c1-2-16-13-19(6-7-20(16)27(42)35-9-3-8-34-26(41)17-4-5-18(32)12-17)38-24-25-36-15-22(40(25)11-10-33-24)21-14-37-39-23(21)28(29,30)31/h6-7,10-11,13-15,17-18H,2-5,8-9,12,32H2,1H3,(H,33,38)(H,34,41)(H,35,42)(H,37,39)/t17-,18+/m1/s1
• InChIKey: BWQXCVNGGGKVJF-MSOLQXFVSA-N
• XLogP: 3.81
• TPSA: 155.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.62
LogP ≤ 5	3.81
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 N-[3-[[(1R,3S)-3-aminocyclopentanecarbonyl]amino]propyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?

The IUPAC name of N-[3-[[(1R,3S)-3-aminocyclopentanecarbonyl]amino]propyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide (CID 157024716) is N-[3-[[(1R,3S)-3-aminocyclopentanecarbonyl]amino]propyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide.

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

The canonical SMILES for N-[3-[[(1R,3S)-3-aminocyclopentanecarbonyl]amino]propyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide is CCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)NCCCNC(=O)[C@@H]1CC[C@H](N)C1.

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

The InChIKey is BWQXCVNGGGKVJF-MSOLQXFVSA-N. The full InChI is InChI=1S/C28H32F3N9O2/c1-2-16-13-19(6-7-20(16)27(42)35-9-3-8-34-26(41)17-4-5-18(32)12-17)38-24-25-36-15-22(40(25)11-10-33-24)21-14-37-39-23(21)28(29,30)31/h6-7,10-11,13-15,17-18H,2-5,8-9,12,32H2,1H3,(H,33,38)(H,34,41)(H,35,42)(H,37,39)/t17-,18+/m1/s1.

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

N-[3-[[(1R,3S)-3-aminocyclopentanecarbonyl]amino]propyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide has a molecular weight of 583.62 g/mol, XLogP of 3.81, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(1R,3S)-3-aminocyclopentanecarbonyl]amino]propyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide is sourced from PubChem (CID 157024716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157024716 — identifiers, structure, computed properties (public domain)

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