acetic acid;2-ethoxyacetyl chloride;3-(ethoxymethyl)-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;1-[[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]amino]-3-methoxypropan-2-one;[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]hydrazine;methane

C52H61ClF12N14O10 — CID 159552456

About acetic acid;2-ethoxyacetyl chloride;3-(ethoxymethyl)-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;1-[[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]amino]-3-methoxypropan-2-one;[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]hydrazine;methane

acetic acid;2-ethoxyacetyl chloride;3-(ethoxymethyl)-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;1-[[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]amino]-3-methoxypropan-2-one;[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]hydrazine;methane (PubChem CID 159552456) has the molecular formula C52H61ClF12N14O10 and a molecular weight of 1305.58 g/mol. Its IUPAC name is acetic acid;2-ethoxyacetyl chloride;3-(ethoxymethyl)-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;1-[[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]amino]-3-methoxypropan-2-one;[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]hydrazine;methane.

Molecular Properties

• Compound Name: acetic acid;2-ethoxyacetyl chloride;3-(ethoxymethyl)-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;1-[[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]amino]-3-methoxypropan-2-one;[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]hydrazine;methane
• PubChem CID: 159552456
• Molecular Formula: C52H61ClF12N14O10
• Molecular Weight: 1305.58 g/mol
• Exact Mass: 1304.42
• IUPAC Name: acetic acid;2-ethoxyacetyl chloride;3-(ethoxymethyl)-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;1-[[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]amino]-3-methoxypropan-2-one;[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]hydrazine;methane
• SMILES: C.C.CC(=O)O.CCOCC(=O)Cl.CCOCc1nnc2cnc(-c3cnc(O[C@@H](C)C(F)(F)F)c(F)c3)cn12.COCC(=O)CNc1cnc(-c2cnc(O[C@@H](C)C(F)(F)F)c(F)c2)cn1.C[C@H](Oc1ncc(-c2cnc(NN)cn2)cc1F)C(F)(F)F
• InChI: InChI=1S/C16H15F4N5O2.C16H16F4N4O3.C12H11F4N5O.C4H7ClO2.C2H4O2.2CH4/c1-3-26-8-14-24-23-13-6-21-12(7-25(13)14)10-4-11(17)15(22-5-10)27-9(2)16(18,19)20;1-9(16(18,19)20)27-15-12(17)3-10(4-24-15)13-6-23-14(7-21-13)22-5-11(25)8-26-2;1-6(12(14,15)16)22-11-8(13)2-7(3-20-11)9-4-19-10(21-17)5-18-9;1-2-7-3-4(5)6;1-2(3)4;;/h4-7,9H,3,8H2,1-2H3;3-4,6-7,9H,5,8H2,1-2H3,(H,22,23);2-6H,17H2,1H3,(H,19,21);2-3H2,1H3;1H3,(H,3,4);2*1H4/t2*9-;6-;;;;/m000..../s1
• InChIKey: MUNGVYBUXDLBQL-MGEBISFISA-N
• XLogP: 10.27
• TPSA: 310.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1305.58
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-ethoxyacetyl chloride;3-(ethoxymethyl)-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;1-[[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]amino]-3-methoxypropan-2-one;[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]hydrazine;methane?

The IUPAC name of acetic acid;2-ethoxyacetyl chloride;3-(ethoxymethyl)-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;1-[[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]amino]-3-methoxypropan-2-one;[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]hydrazine;methane (CID 159552456) is acetic acid;2-ethoxyacetyl chloride;3-(ethoxymethyl)-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;1-[[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]amino]-3-methoxypropan-2-one;[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]hydrazine;methane.

What is the SMILES notation for acetic acid;2-ethoxyacetyl chloride;3-(ethoxymethyl)-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;1-[[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]amino]-3-methoxypropan-2-one;[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]hydrazine;methane?

The canonical SMILES for acetic acid;2-ethoxyacetyl chloride;3-(ethoxymethyl)-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;1-[[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]amino]-3-methoxypropan-2-one;[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]hydrazine;methane is C.C.CC(=O)O.CCOCC(=O)Cl.CCOCc1nnc2cnc(-c3cnc(O[C@@H](C)C(F)(F)F)c(F)c3)cn12.COCC(=O)CNc1cnc(-c2cnc(O[C@@H](C)C(F)(F)F)c(F)c2)cn1.C[C@H](Oc1ncc(-c2cnc(NN)cn2)cc1F)C(F)(F)F.

What is the InChIKey of acetic acid;2-ethoxyacetyl chloride;3-(ethoxymethyl)-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;1-[[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]amino]-3-methoxypropan-2-one;[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]hydrazine;methane?

The InChIKey is MUNGVYBUXDLBQL-MGEBISFISA-N. The full InChI is InChI=1S/C16H15F4N5O2.C16H16F4N4O3.C12H11F4N5O.C4H7ClO2.C2H4O2.2CH4/c1-3-26-8-14-24-23-13-6-21-12(7-25(13)14)10-4-11(17)15(22-5-10)27-9(2)16(18,19)20;1-9(16(18,19)20)27-15-12(17)3-10(4-24-15)13-6-23-14(7-21-13)22-5-11(25)8-26-2;1-6(12(14,15)16)22-11-8(13)2-7(3-20-11)9-4-19-10(21-17)5-18-9;1-2-7-3-4(5)6;1-2(3)4;;/h4-7,9H,3,8H2,1-2H3;3-4,6-7,9H,5,8H2,1-2H3,(H,22,23);2-6H,17H2,1H3,(H,19,21);2-3H2,1H3;1H3,(H,3,4);2*1H4/t2*9-;6-;;;;/m000..../s1.

What are the key properties of acetic acid;2-ethoxyacetyl chloride;3-(ethoxymethyl)-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;1-[[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]amino]-3-methoxypropan-2-one;[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]hydrazine;methane?

acetic acid;2-ethoxyacetyl chloride;3-(ethoxymethyl)-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;1-[[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]amino]-3-methoxypropan-2-one;[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]hydrazine;methane has a molecular weight of 1305.58 g/mol, XLogP of 10.27, 21 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-ethoxyacetyl chloride;3-(ethoxymethyl)-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;1-[[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]amino]-3-methoxypropan-2-one;[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]hydrazine;methane is sourced from PubChem (CID 159552456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).