1-[(1S)-1-[4-(5-amino-6-methoxypyrazin-2-yl)-5-methoxy-2-pyridinyl]-2,2,2-trifluoroethyl]-1-ethyl-3-[(E)-6,6,6-trifluorohex-4-en-3-yl]urea

C22H26F6N6O3 — CID 164536494

About 1-[(1S)-1-[4-(5-amino-6-methoxypyrazin-2-yl)-5-methoxy-2-pyridinyl]-2,2,2-trifluoroethyl]-1-ethyl-3-[(E)-6,6,6-trifluorohex-4-en-3-yl]urea

1-[(1S)-1-[4-(5-amino-6-methoxypyrazin-2-yl)-5-methoxy-2-pyridinyl]-2,2,2-trifluoroethyl]-1-ethyl-3-[(E)-6,6,6-trifluorohex-4-en-3-yl]urea (PubChem CID 164536494) has the molecular formula C22H26F6N6O3 and a molecular weight of 536.48 g/mol. Its IUPAC name is 1-[(1S)-1-[4-(5-amino-6-methoxypyrazin-2-yl)-5-methoxy-2-pyridinyl]-2,2,2-trifluoroethyl]-1-ethyl-3-[(E)-6,6,6-trifluorohex-4-en-3-yl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-[4-(5-amino-6-methoxypyrazin-2-yl)-5-methoxy-2-pyridinyl]-2,2,2-trifluoroethyl]-1-ethyl-3-[(E)-6,6,6-trifluorohex-4-en-3-yl]urea
• PubChem CID: 164536494
• Molecular Formula: C22H26F6N6O3
• Molecular Weight: 536.48 g/mol
• Exact Mass: 536.20
• IUPAC Name: 1-[(1S)-1-[4-(5-amino-6-methoxypyrazin-2-yl)-5-methoxy-2-pyridinyl]-2,2,2-trifluoroethyl]-1-ethyl-3-[(E)-6,6,6-trifluorohex-4-en-3-yl]urea
• SMILES: CCC(/C=C/C(F)(F)F)NC(=O)N(CC)[C@@H](c1cc(-c2cnc(N)c(OC)n2)c(OC)cn1)C(F)(F)F
• InChI: InChI=1S/C22H26F6N6O3/c1-5-12(7-8-21(23,24)25)32-20(35)34(6-2)17(22(26,27)28)14-9-13(16(36-3)11-30-14)15-10-31-18(29)19(33-15)37-4/h7-12,17H,5-6H2,1-4H3,(H2,29,31)(H,32,35)/b8-7+/t12?,17-/m0/s1
• InChIKey: QOYYTXYRJWQBDN-PZKUHGMVSA-N
• XLogP: 4.67
• TPSA: 115.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.48
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-(5-amino-6-methoxypyrazin-2-yl)-5-methoxy-2-pyridinyl]-2,2,2-trifluoroethyl]-1-ethyl-3-[(E)-6,6,6-trifluorohex-4-en-3-yl]urea?

The IUPAC name of 1-[(1S)-1-[4-(5-amino-6-methoxypyrazin-2-yl)-5-methoxy-2-pyridinyl]-2,2,2-trifluoroethyl]-1-ethyl-3-[(E)-6,6,6-trifluorohex-4-en-3-yl]urea (CID 164536494) is 1-[(1S)-1-[4-(5-amino-6-methoxypyrazin-2-yl)-5-methoxy-2-pyridinyl]-2,2,2-trifluoroethyl]-1-ethyl-3-[(E)-6,6,6-trifluorohex-4-en-3-yl]urea.

What is the SMILES notation for 1-[(1S)-1-[4-(5-amino-6-methoxypyrazin-2-yl)-5-methoxy-2-pyridinyl]-2,2,2-trifluoroethyl]-1-ethyl-3-[(E)-6,6,6-trifluorohex-4-en-3-yl]urea?

The canonical SMILES for 1-[(1S)-1-[4-(5-amino-6-methoxypyrazin-2-yl)-5-methoxy-2-pyridinyl]-2,2,2-trifluoroethyl]-1-ethyl-3-[(E)-6,6,6-trifluorohex-4-en-3-yl]urea is CCC(/C=C/C(F)(F)F)NC(=O)N(CC)[C@@H](c1cc(-c2cnc(N)c(OC)n2)c(OC)cn1)C(F)(F)F.

What is the InChIKey of 1-[(1S)-1-[4-(5-amino-6-methoxypyrazin-2-yl)-5-methoxy-2-pyridinyl]-2,2,2-trifluoroethyl]-1-ethyl-3-[(E)-6,6,6-trifluorohex-4-en-3-yl]urea?

The InChIKey is QOYYTXYRJWQBDN-PZKUHGMVSA-N. The full InChI is InChI=1S/C22H26F6N6O3/c1-5-12(7-8-21(23,24)25)32-20(35)34(6-2)17(22(26,27)28)14-9-13(16(36-3)11-30-14)15-10-31-18(29)19(33-15)37-4/h7-12,17H,5-6H2,1-4H3,(H2,29,31)(H,32,35)/b8-7+/t12?,17-/m0/s1.

What are the key properties of 1-[(1S)-1-[4-(5-amino-6-methoxypyrazin-2-yl)-5-methoxy-2-pyridinyl]-2,2,2-trifluoroethyl]-1-ethyl-3-[(E)-6,6,6-trifluorohex-4-en-3-yl]urea?

1-[(1S)-1-[4-(5-amino-6-methoxypyrazin-2-yl)-5-methoxy-2-pyridinyl]-2,2,2-trifluoroethyl]-1-ethyl-3-[(E)-6,6,6-trifluorohex-4-en-3-yl]urea has a molecular weight of 536.48 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-[4-(5-amino-6-methoxypyrazin-2-yl)-5-methoxy-2-pyridinyl]-2,2,2-trifluoroethyl]-1-ethyl-3-[(E)-6,6,6-trifluorohex-4-en-3-yl]urea is sourced from PubChem (CID 164536494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).