N-[3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide

C31H32F2N8O4 — CID 166579768

About N-[3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide

N-[3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide (PubChem CID 166579768) has the molecular formula C31H32F2N8O4 and a molecular weight of 618.65 g/mol. Its IUPAC name is N-[3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 166579768
• Molecular Formula: C31H32F2N8O4
• Molecular Weight: 618.65 g/mol
• Exact Mass: 618.25
• IUPAC Name: N-[3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide
• SMILES: Cc1cc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4F)cnc23)ccc1C(=O)NCCCNC(=O)C1CC(C)(O)CN1
• InChI: InChI=1S/C31H32F2N8O4/c1-18-14-19(4-5-20(18)29(42)36-9-3-10-37-30(43)22-15-31(2,44)17-39-22)40-27-28-38-16-23(41(28)12-11-35-27)21-6-7-24(45-13-8-34)26(33)25(21)32/h4-7,11-12,14,16,22,39,44H,3,9-10,13,15,17H2,1-2H3,(H,35,40)(H,36,42)(H,37,43)
• InChIKey: FSNVZQGVKUFLIN-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 165.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.65
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	5
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 N-[3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide?

The IUPAC name of N-[3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide (CID 166579768) is N-[3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-[3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide?

The canonical SMILES for N-[3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide is Cc1cc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4F)cnc23)ccc1C(=O)NCCCNC(=O)C1CC(C)(O)CN1.

What is the InChIKey of N-[3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide?

The InChIKey is FSNVZQGVKUFLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N8O4/c1-18-14-19(4-5-20(18)29(42)36-9-3-10-37-30(43)22-15-31(2,44)17-39-22)40-27-28-38-16-23(41(28)12-11-35-27)21-6-7-24(45-13-8-34)26(33)25(21)32/h4-7,11-12,14,16,22,39,44H,3,9-10,13,15,17H2,1-2H3,(H,35,40)(H,36,42)(H,37,43).

What are the key properties of N-[3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide?

N-[3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide has a molecular weight of 618.65 g/mol, XLogP of 2.98, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 166579768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).