N-[(5S)-5-amino-6-hydroxyhexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

C28H32F2N6O3 — CID 175843668

About N-[(5S)-5-amino-6-hydroxyhexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

N-[(5S)-5-amino-6-hydroxyhexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (PubChem CID 175843668) has the molecular formula C28H32F2N6O3 and a molecular weight of 538.60 g/mol. Its IUPAC name is N-[(5S)-5-amino-6-hydroxyhexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

Molecular Properties

• Compound Name: N-[(5S)-5-amino-6-hydroxyhexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
• PubChem CID: 175843668
• Molecular Formula: C28H32F2N6O3
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.25
• IUPAC Name: N-[(5S)-5-amino-6-hydroxyhexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCCCC[C@H](N)CO
• InChI: InChI=1S/C28H32F2N6O3/c1-3-17-14-19(7-8-20(17)28(38)33-11-5-4-6-18(31)16-37)35-26-27-34-15-22(36(27)13-12-32-26)21-9-10-23(39-2)25(30)24(21)29/h7-10,12-15,18,37H,3-6,11,16,31H2,1-2H3,(H,32,35)(H,33,38)/t18-/m0/s1
• InChIKey: CCMFPZOHXSARPR-SFHVURJKSA-N
• XLogP: 4.21
• TPSA: 126.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
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-[(5S)-5-amino-6-hydroxyhexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

The IUPAC name of N-[(5S)-5-amino-6-hydroxyhexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (CID 175843668) is N-[(5S)-5-amino-6-hydroxyhexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

What is the SMILES notation for N-[(5S)-5-amino-6-hydroxyhexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

The canonical SMILES for N-[(5S)-5-amino-6-hydroxyhexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCCCC[C@H](N)CO.

What is the InChIKey of N-[(5S)-5-amino-6-hydroxyhexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

The InChIKey is CCMFPZOHXSARPR-SFHVURJKSA-N. The full InChI is InChI=1S/C28H32F2N6O3/c1-3-17-14-19(7-8-20(17)28(38)33-11-5-4-6-18(31)16-37)35-26-27-34-15-22(36(27)13-12-32-26)21-9-10-23(39-2)25(30)24(21)29/h7-10,12-15,18,37H,3-6,11,16,31H2,1-2H3,(H,32,35)(H,33,38)/t18-/m0/s1.

What are the key properties of N-[(5S)-5-amino-6-hydroxyhexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

N-[(5S)-5-amino-6-hydroxyhexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide has a molecular weight of 538.60 g/mol, XLogP of 4.21, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-5-amino-6-hydroxyhexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is sourced from PubChem (CID 175843668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).