acetic acid;3,3-difluorocyclobutane-1-carboxylic acid;1-(3,3-difluorocyclobutyl)-2-[[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]amino]ethanone;3-(3,3-difluorocyclobutyl)-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]hydrazine;methane

C57H62F18N14O8 — CID 157360232

About acetic acid;3,3-difluorocyclobutane-1-carboxylic acid;1-(3,3-difluorocyclobutyl)-2-[[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]amino]ethanone;3-(3,3-difluorocyclobutyl)-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]hydrazine;methane

acetic acid;3,3-difluorocyclobutane-1-carboxylic acid;1-(3,3-difluorocyclobutyl)-2-[[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]amino]ethanone;3-(3,3-difluorocyclobutyl)-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]hydrazine;methane (PubChem CID 157360232) has the molecular formula C57H62F18N14O8 and a molecular weight of 1413.18 g/mol. Its IUPAC name is acetic acid;3,3-difluorocyclobutane-1-carboxylic acid;1-(3,3-difluorocyclobutyl)-2-[[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]amino]ethanone;3-(3,3-difluorocyclobutyl)-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;[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;3,3-difluorocyclobutane-1-carboxylic acid;1-(3,3-difluorocyclobutyl)-2-[[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]amino]ethanone;3-(3,3-difluorocyclobutyl)-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]hydrazine;methane
• PubChem CID: 157360232
• Molecular Formula: C57H62F18N14O8
• Molecular Weight: 1413.18 g/mol
• Exact Mass: 1412.46
• IUPAC Name: acetic acid;3,3-difluorocyclobutane-1-carboxylic acid;1-(3,3-difluorocyclobutyl)-2-[[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]amino]ethanone;3-(3,3-difluorocyclobutyl)-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]hydrazine;methane
• SMILES: C.C.C.CC(=O)O.C[C@H](Oc1ncc(-c2cn3c(C4CC(F)(F)C4)nnc3cn2)cc1F)C(F)(F)F.C[C@H](Oc1ncc(-c2cnc(NCC(=O)C3CC(F)(F)C3)cn2)cc1F)C(F)(F)F.C[C@H](Oc1ncc(-c2cnc(NN)cn2)cc1F)C(F)(F)F.O=C(O)C1CC(F)(F)C1
• InChI: InChI=1S/C18H16F6N4O2.C17H13F6N5O.C12H11F4N5O.C5H6F2O2.C2H4O2.3CH4/c1-9(18(22,23)24)30-16-12(19)2-10(5-28-16)13-6-26-15(8-25-13)27-7-14(29)11-3-17(20,21)4-11;1-8(17(21,22)23)29-15-11(18)2-9(5-25-15)12-7-28-13(6-24-12)26-27-14(28)10-3-16(19,20)4-10;1-6(12(14,15)16)22-11-8(13)2-7(3-20-11)9-4-19-10(21-17)5-18-9;6-5(7)1-3(2-5)4(8)9;1-2(3)4;;;/h2,5-6,8-9,11H,3-4,7H2,1H3,(H,26,27);2,5-8,10H,3-4H2,1H3;2-6H,17H2,1H3,(H,19,21);3H,1-2H2,(H,8,9);1H3,(H,3,4);3*1H4/t9-;8-;6-;;;;;/m000...../s1
• InChIKey: LVJDOWSIGACWKK-QUQNYFLDSA-N
• XLogP: 13.61
• TPSA: 302.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1413.18
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'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;3,3-difluorocyclobutane-1-carboxylic acid;1-(3,3-difluorocyclobutyl)-2-[[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]amino]ethanone;3-(3,3-difluorocyclobutyl)-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;[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;3,3-difluorocyclobutane-1-carboxylic acid;1-(3,3-difluorocyclobutyl)-2-[[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]amino]ethanone;3-(3,3-difluorocyclobutyl)-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]hydrazine;methane (CID 157360232) is acetic acid;3,3-difluorocyclobutane-1-carboxylic acid;1-(3,3-difluorocyclobutyl)-2-[[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]amino]ethanone;3-(3,3-difluorocyclobutyl)-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;[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;3,3-difluorocyclobutane-1-carboxylic acid;1-(3,3-difluorocyclobutyl)-2-[[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]amino]ethanone;3-(3,3-difluorocyclobutyl)-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;[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;3,3-difluorocyclobutane-1-carboxylic acid;1-(3,3-difluorocyclobutyl)-2-[[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]amino]ethanone;3-(3,3-difluorocyclobutyl)-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]hydrazine;methane is C.C.C.CC(=O)O.C[C@H](Oc1ncc(-c2cn3c(C4CC(F)(F)C4)nnc3cn2)cc1F)C(F)(F)F.C[C@H](Oc1ncc(-c2cnc(NCC(=O)C3CC(F)(F)C3)cn2)cc1F)C(F)(F)F.C[C@H](Oc1ncc(-c2cnc(NN)cn2)cc1F)C(F)(F)F.O=C(O)C1CC(F)(F)C1.

What is the InChIKey of acetic acid;3,3-difluorocyclobutane-1-carboxylic acid;1-(3,3-difluorocyclobutyl)-2-[[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]amino]ethanone;3-(3,3-difluorocyclobutyl)-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]hydrazine;methane?

The InChIKey is LVJDOWSIGACWKK-QUQNYFLDSA-N. The full InChI is InChI=1S/C18H16F6N4O2.C17H13F6N5O.C12H11F4N5O.C5H6F2O2.C2H4O2.3CH4/c1-9(18(22,23)24)30-16-12(19)2-10(5-28-16)13-6-26-15(8-25-13)27-7-14(29)11-3-17(20,21)4-11;1-8(17(21,22)23)29-15-11(18)2-9(5-25-15)12-7-28-13(6-24-12)26-27-14(28)10-3-16(19,20)4-10;1-6(12(14,15)16)22-11-8(13)2-7(3-20-11)9-4-19-10(21-17)5-18-9;6-5(7)1-3(2-5)4(8)9;1-2(3)4;;;/h2,5-6,8-9,11H,3-4,7H2,1H3,(H,26,27);2,5-8,10H,3-4H2,1H3;2-6H,17H2,1H3,(H,19,21);3H,1-2H2,(H,8,9);1H3,(H,3,4);3*1H4/t9-;8-;6-;;;;;/m000...../s1.

What are the key properties of acetic acid;3,3-difluorocyclobutane-1-carboxylic acid;1-(3,3-difluorocyclobutyl)-2-[[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]amino]ethanone;3-(3,3-difluorocyclobutyl)-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]hydrazine;methane?

acetic acid;3,3-difluorocyclobutane-1-carboxylic acid;1-(3,3-difluorocyclobutyl)-2-[[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]amino]ethanone;3-(3,3-difluorocyclobutyl)-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]hydrazine;methane has a molecular weight of 1413.18 g/mol, XLogP of 13.61, 16 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;3,3-difluorocyclobutane-1-carboxylic acid;1-(3,3-difluorocyclobutyl)-2-[[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]amino]ethanone;3-(3,3-difluorocyclobutyl)-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;[5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]pyrazin-2-yl]hydrazine;methane is sourced from PubChem (CID 157360232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).