6-chloro-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[chloro(difluoro)methyl]-6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine;2-(3,3-difluorocyclobutyl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane

C56H61BCl3F12N15O6 — CID 159892780

About 6-chloro-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[chloro(difluoro)methyl]-6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine;2-(3,3-difluorocyclobutyl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane

6-chloro-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[chloro(difluoro)methyl]-6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine;2-(3,3-difluorocyclobutyl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane (PubChem CID 159892780) has the molecular formula C56H61BCl3F12N15O6 and a molecular weight of 1385.35 g/mol. Its IUPAC name is 6-chloro-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[chloro(difluoro)methyl]-6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine;2-(3,3-difluorocyclobutyl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane.

Molecular Properties

• Compound Name: 6-chloro-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[chloro(difluoro)methyl]-6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine;2-(3,3-difluorocyclobutyl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane
• PubChem CID: 159892780
• Molecular Formula: C56H61BCl3F12N15O6
• Molecular Weight: 1385.35 g/mol
• Exact Mass: 1383.39
• IUPAC Name: 6-chloro-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[chloro(difluoro)methyl]-6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine;2-(3,3-difluorocyclobutyl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane
• SMILES: C.C.C.C.CC1(C)OB(c2ccc(OC3CC(F)(F)C3)nc2)OC1(C)C.COC(F)(F)c1nnc2cnc(-c3ccc(OC4CC(F)(F)C4)nc3)cn12.FC(F)(Cl)c1nnc2cnc(Cl)cn12.FC1(F)CC(Oc2ccc(-c3cn4c(C(F)(F)Cl)nnc4cn3)cn2)C1
• InChI: InChI=1S/C16H13F4N5O2.C15H20BF2NO3.C15H10ClF4N5O.C6H2Cl2F2N4.4CH4/c1-26-16(19,20)14-24-23-12-7-21-11(8-25(12)14)9-2-3-13(22-6-9)27-10-4-15(17,18)5-10;1-13(2)14(3,4)22-16(21-13)10-5-6-12(19-9-10)20-11-7-15(17,18)8-11;16-15(19,20)13-24-23-11-6-21-10(7-25(11)13)8-1-2-12(22-5-8)26-9-3-14(17,18)4-9;7-3-2-14-4(1-11-3)12-13-5(14)6(8,9)10;;;;/h2-3,6-8,10H,4-5H2,1H3;5-6,9,11H,7-8H2,1-4H3;1-2,5-7,9H,3-4H2;1-2H;4*1H4
• InChIKey: NUYSGBGETRPLDQ-UHFFFAOYSA-N
• XLogP: 13.88
• TPSA: 223.29 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1385.35
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[chloro(difluoro)methyl]-6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine;2-(3,3-difluorocyclobutyl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane?

The IUPAC name of 6-chloro-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[chloro(difluoro)methyl]-6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine;2-(3,3-difluorocyclobutyl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane (CID 159892780) is 6-chloro-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[chloro(difluoro)methyl]-6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine;2-(3,3-difluorocyclobutyl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane.

What is the SMILES notation for 6-chloro-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[chloro(difluoro)methyl]-6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine;2-(3,3-difluorocyclobutyl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane?

The canonical SMILES for 6-chloro-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[chloro(difluoro)methyl]-6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine;2-(3,3-difluorocyclobutyl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane is C.C.C.C.CC1(C)OB(c2ccc(OC3CC(F)(F)C3)nc2)OC1(C)C.COC(F)(F)c1nnc2cnc(-c3ccc(OC4CC(F)(F)C4)nc3)cn12.FC(F)(Cl)c1nnc2cnc(Cl)cn12.FC1(F)CC(Oc2ccc(-c3cn4c(C(F)(F)Cl)nnc4cn3)cn2)C1.

What is the InChIKey of 6-chloro-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[chloro(difluoro)methyl]-6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine;2-(3,3-difluorocyclobutyl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane?

The InChIKey is NUYSGBGETRPLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N5O2.C15H20BF2NO3.C15H10ClF4N5O.C6H2Cl2F2N4.4CH4/c1-26-16(19,20)14-24-23-12-7-21-11(8-25(12)14)9-2-3-13(22-6-9)27-10-4-15(17,18)5-10;1-13(2)14(3,4)22-16(21-13)10-5-6-12(19-9-10)20-11-7-15(17,18)8-11;16-15(19,20)13-24-23-11-6-21-10(7-25(11)13)8-1-2-12(22-5-8)26-9-3-14(17,18)4-9;7-3-2-14-4(1-11-3)12-13-5(14)6(8,9)10;;;;/h2-3,6-8,10H,4-5H2,1H3;5-6,9,11H,7-8H2,1-4H3;1-2,5-7,9H,3-4H2;1-2H;4*1H4.

What are the key properties of 6-chloro-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[chloro(difluoro)methyl]-6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine;2-(3,3-difluorocyclobutyl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane?

6-chloro-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[chloro(difluoro)methyl]-6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine;2-(3,3-difluorocyclobutyl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane has a molecular weight of 1385.35 g/mol, XLogP of 13.88, 13 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[chloro(difluoro)methyl]-6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyrazine;2-(3,3-difluorocyclobutyl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane is sourced from PubChem (CID 159892780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).