6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methoxypyrazin-2-yl)-2-[(1S)-2,2,2-trifluoro-1-iodoethoxy]pyridine-3-carboxamide

C18H16F4IN7O5 — CID 162616881

About 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methoxypyrazin-2-yl)-2-[(1S)-2,2,2-trifluoro-1-iodoethoxy]pyridine-3-carboxamide

6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methoxypyrazin-2-yl)-2-[(1S)-2,2,2-trifluoro-1-iodoethoxy]pyridine-3-carboxamide (PubChem CID 162616881) has the molecular formula C18H16F4IN7O5 and a molecular weight of 613.27 g/mol. Its IUPAC name is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methoxypyrazin-2-yl)-2-[(1S)-2,2,2-trifluoro-1-iodoethoxy]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methoxypyrazin-2-yl)-2-[(1S)-2,2,2-trifluoro-1-iodoethoxy]pyridine-3-carboxamide
• PubChem CID: 162616881
• Molecular Formula: C18H16F4IN7O5
• Molecular Weight: 613.27 g/mol
• Exact Mass: 613.02
• IUPAC Name: 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methoxypyrazin-2-yl)-2-[(1S)-2,2,2-trifluoro-1-iodoethoxy]pyridine-3-carboxamide
• SMILES: CCn1c(CO)nn(-c2nc(O[C@@H](I)C(F)(F)F)c(C(=O)Nc3nccnc3OC)cc2F)c1=O
• InChI: InChI=1S/C18H16F4IN7O5/c1-3-29-10(7-31)28-30(17(29)33)12-9(19)6-8(14(27-12)35-16(23)18(20,21)22)13(32)26-11-15(34-2)25-5-4-24-11/h4-6,16,31H,3,7H2,1-2H3,(H,24,26,32)/t16-/m1/s1
• InChIKey: GQJQHVNCWZPUTJ-MRXNPFEDSA-N
• XLogP: 1.83
• TPSA: 146.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.27
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methoxypyrazin-2-yl)-2-[(1S)-2,2,2-trifluoro-1-iodoethoxy]pyridine-3-carboxamide?

The IUPAC name of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methoxypyrazin-2-yl)-2-[(1S)-2,2,2-trifluoro-1-iodoethoxy]pyridine-3-carboxamide (CID 162616881) is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methoxypyrazin-2-yl)-2-[(1S)-2,2,2-trifluoro-1-iodoethoxy]pyridine-3-carboxamide.

What is the SMILES notation for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methoxypyrazin-2-yl)-2-[(1S)-2,2,2-trifluoro-1-iodoethoxy]pyridine-3-carboxamide?

The canonical SMILES for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methoxypyrazin-2-yl)-2-[(1S)-2,2,2-trifluoro-1-iodoethoxy]pyridine-3-carboxamide is CCn1c(CO)nn(-c2nc(O[C@@H](I)C(F)(F)F)c(C(=O)Nc3nccnc3OC)cc2F)c1=O.

What is the InChIKey of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methoxypyrazin-2-yl)-2-[(1S)-2,2,2-trifluoro-1-iodoethoxy]pyridine-3-carboxamide?

The InChIKey is GQJQHVNCWZPUTJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16F4IN7O5/c1-3-29-10(7-31)28-30(17(29)33)12-9(19)6-8(14(27-12)35-16(23)18(20,21)22)13(32)26-11-15(34-2)25-5-4-24-11/h4-6,16,31H,3,7H2,1-2H3,(H,24,26,32)/t16-/m1/s1.

What are the key properties of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methoxypyrazin-2-yl)-2-[(1S)-2,2,2-trifluoro-1-iodoethoxy]pyridine-3-carboxamide?

6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methoxypyrazin-2-yl)-2-[(1S)-2,2,2-trifluoro-1-iodoethoxy]pyridine-3-carboxamide has a molecular weight of 613.27 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methoxypyrazin-2-yl)-2-[(1S)-2,2,2-trifluoro-1-iodoethoxy]pyridine-3-carboxamide is sourced from PubChem (CID 162616881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).