6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;6-[6-[(2,2-difluorocyclopropyl)methoxy]-5-fluoro-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;2-[(2,2-difluorocyclopropyl)methoxy]-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane

C38H38BClF12N10O4 — CID 158759911

About 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;6-[6-[(2,2-difluorocyclopropyl)methoxy]-5-fluoro-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;2-[(2,2-difluorocyclopropyl)methoxy]-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane

6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;6-[6-[(2,2-difluorocyclopropyl)methoxy]-5-fluoro-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;2-[(2,2-difluorocyclopropyl)methoxy]-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane (PubChem CID 158759911) has the molecular formula C38H38BClF12N10O4 and a molecular weight of 973.03 g/mol. Its IUPAC name is 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;6-[6-[(2,2-difluorocyclopropyl)methoxy]-5-fluoro-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;2-[(2,2-difluorocyclopropyl)methoxy]-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane.

Molecular Properties

• Compound Name: 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;6-[6-[(2,2-difluorocyclopropyl)methoxy]-5-fluoro-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;2-[(2,2-difluorocyclopropyl)methoxy]-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane
• PubChem CID: 158759911
• Molecular Formula: C38H38BClF12N10O4
• Molecular Weight: 973.03 g/mol
• Exact Mass: 972.27
• IUPAC Name: 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;6-[6-[(2,2-difluorocyclopropyl)methoxy]-5-fluoro-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;2-[(2,2-difluorocyclopropyl)methoxy]-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane
• SMILES: C.C.CC1(C)OB(c2cnc(OCC3CC3(F)F)c(F)c2)OC1(C)C.FC(F)(F)c1nnc2cnc(Cl)cn12.Fc1cc(-c2cn3c(C(F)(F)F)nnc3cn2)cnc1OCC1CC1(F)F
• InChI: InChI=1S/C15H19BF3NO3.C15H9F6N5O.C6H2ClF3N4.2CH4/c1-13(2)14(3,4)23-16(22-13)10-5-11(17)12(20-7-10)21-8-9-6-15(9,18)19;16-9-1-7(3-23-12(9)27-6-8-2-14(8,17)18)10-5-26-11(4-22-10)24-25-13(26)15(19,20)21;7-3-2-14-4(1-11-3)12-13-5(14)6(8,9)10;;/h5,7,9H,6,8H2,1-4H3;1,3-5,8H,2,6H2;1-2H;2*1H4
• InChIKey: IONMIMFIECSVGI-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 148.86 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.03
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;6-[6-[(2,2-difluorocyclopropyl)methoxy]-5-fluoro-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;2-[(2,2-difluorocyclopropyl)methoxy]-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane (CID 158759911) is 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;6-[6-[(2,2-difluorocyclopropyl)methoxy]-5-fluoro-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;2-[(2,2-difluorocyclopropyl)methoxy]-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane.

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

The canonical SMILES for 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;6-[6-[(2,2-difluorocyclopropyl)methoxy]-5-fluoro-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;2-[(2,2-difluorocyclopropyl)methoxy]-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane is C.C.CC1(C)OB(c2cnc(OCC3CC3(F)F)c(F)c2)OC1(C)C.FC(F)(F)c1nnc2cnc(Cl)cn12.Fc1cc(-c2cn3c(C(F)(F)F)nnc3cn2)cnc1OCC1CC1(F)F.

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

The InChIKey is IONMIMFIECSVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BF3NO3.C15H9F6N5O.C6H2ClF3N4.2CH4/c1-13(2)14(3,4)23-16(22-13)10-5-11(17)12(20-7-10)21-8-9-6-15(9,18)19;16-9-1-7(3-23-12(9)27-6-8-2-14(8,17)18)10-5-26-11(4-22-10)24-25-13(26)15(19,20)21;7-3-2-14-4(1-11-3)12-13-5(14)6(8,9)10;;/h5,7,9H,6,8H2,1-4H3;1,3-5,8H,2,6H2;1-2H;2*1H4.

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

6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;6-[6-[(2,2-difluorocyclopropyl)methoxy]-5-fluoro-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;2-[(2,2-difluorocyclopropyl)methoxy]-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane has a molecular weight of 973.03 g/mol, XLogP of 9.00, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;6-[6-[(2,2-difluorocyclopropyl)methoxy]-5-fluoro-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;2-[(2,2-difluorocyclopropyl)methoxy]-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane is sourced from PubChem (CID 158759911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).