N-ethyl-N-[1-[5-methoxy-4-[8-[(7R)-10,10,10-trifluoro-7-(methylamino)decoxy]imidazo[1,2-a]pyrazin-6-yl]-2-pyridinyl]ethyl]formamide

C28H39F3N6O3 — CID 163278614

About N-ethyl-N-[1-[5-methoxy-4-[8-[(7R)-10,10,10-trifluoro-7-(methylamino)decoxy]imidazo[1,2-a]pyrazin-6-yl]-2-pyridinyl]ethyl]formamide

N-ethyl-N-[1-[5-methoxy-4-[8-[(7R)-10,10,10-trifluoro-7-(methylamino)decoxy]imidazo[1,2-a]pyrazin-6-yl]-2-pyridinyl]ethyl]formamide (PubChem CID 163278614) has the molecular formula C28H39F3N6O3 and a molecular weight of 564.65 g/mol. Its IUPAC name is N-ethyl-N-[1-[5-methoxy-4-[8-[(7R)-10,10,10-trifluoro-7-(methylamino)decoxy]imidazo[1,2-a]pyrazin-6-yl]-2-pyridinyl]ethyl]formamide.

Molecular Properties

• Compound Name: N-ethyl-N-[1-[5-methoxy-4-[8-[(7R)-10,10,10-trifluoro-7-(methylamino)decoxy]imidazo[1,2-a]pyrazin-6-yl]-2-pyridinyl]ethyl]formamide
• PubChem CID: 163278614
• Molecular Formula: C28H39F3N6O3
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.30
• IUPAC Name: N-ethyl-N-[1-[5-methoxy-4-[8-[(7R)-10,10,10-trifluoro-7-(methylamino)decoxy]imidazo[1,2-a]pyrazin-6-yl]-2-pyridinyl]ethyl]formamide
• SMILES: CCN(C=O)C(C)c1cc(-c2cn3ccnc3c(OCCCCCC[C@H](CCC(F)(F)F)NC)n2)c(OC)cn1
• InChI: InChI=1S/C28H39F3N6O3/c1-5-36(19-38)20(2)23-16-22(25(39-4)17-34-23)24-18-37-14-13-33-26(37)27(35-24)40-15-9-7-6-8-10-21(32-3)11-12-28(29,30)31/h13-14,16-21,32H,5-12,15H2,1-4H3/t20?,21-/m1/s1
• InChIKey: TXXWBGXJLSXZGO-BPGUCPLFSA-N
• XLogP: 5.60
• TPSA: 93.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[1-[5-methoxy-4-[8-[(7R)-10,10,10-trifluoro-7-(methylamino)decoxy]imidazo[1,2-a]pyrazin-6-yl]-2-pyridinyl]ethyl]formamide?

The IUPAC name of N-ethyl-N-[1-[5-methoxy-4-[8-[(7R)-10,10,10-trifluoro-7-(methylamino)decoxy]imidazo[1,2-a]pyrazin-6-yl]-2-pyridinyl]ethyl]formamide (CID 163278614) is N-ethyl-N-[1-[5-methoxy-4-[8-[(7R)-10,10,10-trifluoro-7-(methylamino)decoxy]imidazo[1,2-a]pyrazin-6-yl]-2-pyridinyl]ethyl]formamide.

What is the SMILES notation for N-ethyl-N-[1-[5-methoxy-4-[8-[(7R)-10,10,10-trifluoro-7-(methylamino)decoxy]imidazo[1,2-a]pyrazin-6-yl]-2-pyridinyl]ethyl]formamide?

The canonical SMILES for N-ethyl-N-[1-[5-methoxy-4-[8-[(7R)-10,10,10-trifluoro-7-(methylamino)decoxy]imidazo[1,2-a]pyrazin-6-yl]-2-pyridinyl]ethyl]formamide is CCN(C=O)C(C)c1cc(-c2cn3ccnc3c(OCCCCCC[C@H](CCC(F)(F)F)NC)n2)c(OC)cn1.

What is the InChIKey of N-ethyl-N-[1-[5-methoxy-4-[8-[(7R)-10,10,10-trifluoro-7-(methylamino)decoxy]imidazo[1,2-a]pyrazin-6-yl]-2-pyridinyl]ethyl]formamide?

The InChIKey is TXXWBGXJLSXZGO-BPGUCPLFSA-N. The full InChI is InChI=1S/C28H39F3N6O3/c1-5-36(19-38)20(2)23-16-22(25(39-4)17-34-23)24-18-37-14-13-33-26(37)27(35-24)40-15-9-7-6-8-10-21(32-3)11-12-28(29,30)31/h13-14,16-21,32H,5-12,15H2,1-4H3/t20?,21-/m1/s1.

What are the key properties of N-ethyl-N-[1-[5-methoxy-4-[8-[(7R)-10,10,10-trifluoro-7-(methylamino)decoxy]imidazo[1,2-a]pyrazin-6-yl]-2-pyridinyl]ethyl]formamide?

N-ethyl-N-[1-[5-methoxy-4-[8-[(7R)-10,10,10-trifluoro-7-(methylamino)decoxy]imidazo[1,2-a]pyrazin-6-yl]-2-pyridinyl]ethyl]formamide has a molecular weight of 564.65 g/mol, XLogP of 5.60, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[1-[5-methoxy-4-[8-[(7R)-10,10,10-trifluoro-7-(methylamino)decoxy]imidazo[1,2-a]pyrazin-6-yl]-2-pyridinyl]ethyl]formamide is sourced from PubChem (CID 163278614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).