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

C₂₄H₂₃ClF₃N₉O₃ — CID 168822634

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

N-[2-[[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 168822634) has the molecular formula C₂₄H₂₃ClF₃N₉O₃ and a molecular weight of 577.96 g/mol. Its IUPAC name is N-[2-[[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 168822634
• Molecular Formula: C₂₄H₂₃ClF₃N₉O₃
• Molecular Weight: 577.96 g/mol
• Exact Mass: 577.16
• IUPAC Name: N-[2-[[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: O=C(NCCNC(=O)C1CC(O)CN1)c1ccc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)cc1Cl
• InChI: InChI=1S/C24H23ClF3N9O3/c25-16-7-12(1-2-14(16)22(39)30-3-4-31-23(40)17-8-13(38)9-32-17)35-20-21-33-11-18(37(21)6-5-29-20)15-10-34-36-19(15)24(26,27)28/h1-2,5-7,10-11,13,17,32,38H,3-4,8-9H2,(H,29,35)(H,30,39)(H,31,40)(H,34,36)
• InChIKey: SZFQRYRLQCRGPE-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 161.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.96
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	6
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-[2-[[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of N-[2-[[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 168822634) is N-[2-[[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

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

The canonical SMILES for N-[2-[[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide is O=C(NCCNC(=O)C1CC(O)CN1)c1ccc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)cc1Cl.

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

The InChIKey is SZFQRYRLQCRGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N9O3/c25-16-7-12(1-2-14(16)22(39)30-3-4-31-23(40)17-8-13(38)9-32-17)35-20-21-33-11-18(37(21)6-5-29-20)15-10-34-36-19(15)24(26,27)28/h1-2,5-7,10-11,13,17,32,38H,3-4,8-9H2,(H,29,35)(H,30,39)(H,31,40)(H,34,36).

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

N-[2-[[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 577.96 g/mol, XLogP of 2.10, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 168822634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168822634 — identifiers, structure, computed properties (public domain)

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