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

C30H33F2N7O4 — CID 166579757

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

N-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide (PubChem CID 166579757) has the molecular formula C30H33F2N7O4 and a molecular weight of 593.64 g/mol. Its IUPAC name is N-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)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-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 166579757
• Molecular Formula: C30H33F2N7O4
• Molecular Weight: 593.64 g/mol
• Exact Mass: 593.26
• IUPAC Name: N-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide
• SMILES: COc1ccc(-c2cnc3c(Nc4ccc(C(=O)NCCCNC(=O)C5CC(C)(O)CN5)c(C)c4)nccn23)c(F)c1F
• InChI: InChI=1S/C30H33F2N7O4/c1-17-13-18(5-6-19(17)28(40)34-9-4-10-35-29(41)21-14-30(2,42)16-37-21)38-26-27-36-15-22(39(27)12-11-33-26)20-7-8-23(43-3)25(32)24(20)31/h5-8,11-13,15,21,37,42H,4,9-10,14,16H2,1-3H3,(H,33,38)(H,34,40)(H,35,41)
• InChIKey: KSMGLTTVKBUFPD-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 141.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.64
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	5
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-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)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-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide (CID 166579757) is N-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)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-(2,3-difluoro-4-methoxyphenyl)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-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide is COc1ccc(-c2cnc3c(Nc4ccc(C(=O)NCCCNC(=O)C5CC(C)(O)CN5)c(C)c4)nccn23)c(F)c1F.

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

The InChIKey is KSMGLTTVKBUFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7O4/c1-17-13-18(5-6-19(17)28(40)34-9-4-10-35-29(41)21-14-30(2,42)16-37-21)38-26-27-36-15-22(39(27)12-11-33-26)20-7-8-23(43-3)25(32)24(20)31/h5-8,11-13,15,21,37,42H,4,9-10,14,16H2,1-3H3,(H,33,38)(H,34,40)(H,35,41).

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

N-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide has a molecular weight of 593.64 g/mol, XLogP of 3.08, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 166579757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).