N-(2,4-dichloro-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide

C19H16Cl2F4N6O4 — CID 154642266

About N-(2,4-dichloro-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide

N-(2,4-dichloro-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (PubChem CID 154642266) has the molecular formula C19H16Cl2F4N6O4 and a molecular weight of 539.27 g/mol. Its IUPAC name is N-(2,4-dichloro-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2,4-dichloro-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
• PubChem CID: 154642266
• Molecular Formula: C19H16Cl2F4N6O4
• Molecular Weight: 539.27 g/mol
• Exact Mass: 538.05
• IUPAC Name: N-(2,4-dichloro-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
• SMILES: CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(Cl)ccnc3Cl)cc2F)c1=O
• InChI: InChI=1S/C19H16Cl2F4N6O4/c1-3-30-12(7-32)29-31(18(30)34)15-11(22)6-9(17(28-15)35-8(2)19(23,24)25)16(33)27-13-10(20)4-5-26-14(13)21/h4-6,8,32H,3,7H2,1-2H3,(H,27,33)/t8-/m0/s1
• InChIKey: MABAKNPESMQWLN-QMMMGPOBSA-N
• XLogP: 3.36
• TPSA: 124.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.27
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichloro-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?

The IUPAC name of N-(2,4-dichloro-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (CID 154642266) is N-(2,4-dichloro-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide.

What is the SMILES notation for N-(2,4-dichloro-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?

The canonical SMILES for N-(2,4-dichloro-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide is CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(Cl)ccnc3Cl)cc2F)c1=O.

What is the InChIKey of N-(2,4-dichloro-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?

The InChIKey is MABAKNPESMQWLN-QMMMGPOBSA-N. The full InChI is InChI=1S/C19H16Cl2F4N6O4/c1-3-30-12(7-32)29-31(18(30)34)15-11(22)6-9(17(28-15)35-8(2)19(23,24)25)16(33)27-13-10(20)4-5-26-14(13)21/h4-6,8,32H,3,7H2,1-2H3,(H,27,33)/t8-/m0/s1.

What are the key properties of N-(2,4-dichloro-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?

N-(2,4-dichloro-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide has a molecular weight of 539.27 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dichloro-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 154642266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).