2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-ol;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;methane;6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

C72H80BClF3N21O7S — CID 165059812

About 2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-ol;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;methane;6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-ol;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;methane;6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 165059812) has the molecular formula C72H80BClF3N21O7S and a molecular weight of 1486.90 g/mol. Its IUPAC name is 2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-ol;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;methane;6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-ol;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;methane;6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 165059812
• Molecular Formula: C72H80BClF3N21O7S
• Molecular Weight: 1486.90 g/mol
• Exact Mass: 1485.60
• IUPAC Name: 2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-ol;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;methane;6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: C.C.C.Cn1cc(-c2cc(-c3cnc(N4C5CC6CC4CC(O)(C6)C5)cn3)c3c(C#N)cnn3c2)cn1.Cn1cc(-c2cc(B3OC(C)(C)C(C)(C)O3)c3c(C#N)cnn3c2)cn1.Cn1cc(-c2cc(OS(=O)(=O)C(F)(F)F)c3c(C#N)cnn3c2)cn1.OC12CC3CC(C1)N(c1cnc(Cl)cn1)C(C3)C2
• InChI: InChI=1S/C25H24N8O.C18H20BN5O2.C13H16ClN3O.C13H8F3N5O3S.3CH4/c1-31-13-18(10-29-31)16-4-21(24-17(8-26)9-30-32(24)14-16)22-11-28-23(12-27-22)33-19-2-15-3-20(33)7-25(34,5-15)6-19;1-17(2)18(3,4)26-19(25-17)15-6-12(14-9-21-23(5)10-14)11-24-16(15)13(7-20)8-22-24;14-11-6-16-12(7-15-11)17-9-1-8-2-10(17)5-13(18,3-8)4-9;1-20-6-10(5-18-20)8-2-11(24-25(22,23)13(14,15)16)12-9(3-17)4-19-21(12)7-8;;;/h4,9-15,19-20,34H,2-3,5-7H2,1H3;6,8-11H,1-5H3;6-10,18H,1-5H2;2,4-7H,1H3;3*1H4
• InChIKey: RAAZTDVUHQIKTC-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 337.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 9
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1486.90
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-ol;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;methane;6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-ol;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;methane;6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 165059812) is 2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-ol;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;methane;6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-ol;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;methane;6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-ol;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;methane;6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is C.C.C.Cn1cc(-c2cc(-c3cnc(N4C5CC6CC4CC(O)(C6)C5)cn3)c3c(C#N)cnn3c2)cn1.Cn1cc(-c2cc(B3OC(C)(C)C(C)(C)O3)c3c(C#N)cnn3c2)cn1.Cn1cc(-c2cc(OS(=O)(=O)C(F)(F)F)c3c(C#N)cnn3c2)cn1.OC12CC3CC(C1)N(c1cnc(Cl)cn1)C(C3)C2.

What is the InChIKey of 2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-ol;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;methane;6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is RAAZTDVUHQIKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O.C18H20BN5O2.C13H16ClN3O.C13H8F3N5O3S.3CH4/c1-31-13-18(10-29-31)16-4-21(24-17(8-26)9-30-32(24)14-16)22-11-28-23(12-27-22)33-19-2-15-3-20(33)7-25(34,5-15)6-19;1-17(2)18(3,4)26-19(25-17)15-6-12(14-9-21-23(5)10-14)11-24-16(15)13(7-20)8-22-24;14-11-6-16-12(7-15-11)17-9-1-8-2-10(17)5-13(18,3-8)4-9;1-20-6-10(5-18-20)8-2-11(24-25(22,23)13(14,15)16)12-9(3-17)4-19-21(12)7-8;;;/h4,9-15,19-20,34H,2-3,5-7H2,1H3;6,8-11H,1-5H3;6-10,18H,1-5H2;2,4-7H,1H3;3*1H4.

What are the key properties of 2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-ol;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;methane;6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-ol;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;methane;6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 1486.90 g/mol, XLogP of 10.61, 9 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-ol;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;methane;6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 165059812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).