tert-butyl 3-[5-[3-cyano-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;6-(3,6-dihydro-2H-pyran-4-yl)-4-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyridine-3-carbonitrile

C83H75F4N19O9S — CID 165029691

About tert-butyl 3-[5-[3-cyano-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;6-(3,6-dihydro-2H-pyran-4-yl)-4-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyridine-3-carbonitrile

tert-butyl 3-[5-[3-cyano-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;6-(3,6-dihydro-2H-pyran-4-yl)-4-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 165029691) has the molecular formula C83H75F4N19O9S and a molecular weight of 1590.70 g/mol. Its IUPAC name is tert-butyl 3-[5-[3-cyano-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;6-(3,6-dihydro-2H-pyran-4-yl)-4-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[3-cyano-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;6-(3,6-dihydro-2H-pyran-4-yl)-4-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 165029691
• Molecular Formula: C83H75F4N19O9S
• Molecular Weight: 1590.70 g/mol
• Exact Mass: 1589.57
• IUPAC Name: tert-butyl 3-[5-[3-cyano-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;6-(3,6-dihydro-2H-pyran-4-yl)-4-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: CC(C)(C)OC(=O)N1C2CC1CN(c1ccc(-c3cc(C4=CCOCC4)cn4ncc(C#N)c34)cn1)C2.N#Cc1cnn2cc(C3=CCOCC3)cc(-c3ccc(F)nc3)c12.N#Cc1cnn2cc(C3=CCOCC3)cc(-c3ccc(N4CC5CC(C4)N5)nc3)c12.N#Cc1cnn2cc(C3=CCOCC3)cc(OS(=O)(=O)C(F)(F)F)c12
• InChI: InChI=1S/C28H30N6O3.C23H22N6O.C18H13FN4O.C14H10F3N3O4S/c1-28(2,3)37-27(35)34-22-11-23(34)17-32(16-22)25-5-4-19(13-30-25)24-10-20(18-6-8-36-9-7-18)15-33-26(24)21(12-29)14-31-33;24-9-18-11-26-29-12-17(15-3-5-30-6-4-15)7-21(23(18)29)16-1-2-22(25-10-16)28-13-19-8-20(14-28)27-19;19-17-2-1-13(9-21-17)16-7-14(12-3-5-24-6-4-12)11-23-18(16)15(8-20)10-22-23;15-14(16,17)25(21,22)24-12-5-10(9-1-3-23-4-2-9)8-20-13(12)11(6-18)7-19-20/h4-6,10,13-15,22-23H,7-9,11,16-17H2,1-3H3;1-3,7,10-12,19-20,27H,4-6,8,13-14H2;1-3,7,9-11H,4-6H2;1,5,7-8H,2-4H2
• InChIKey: MLJQHUZQHKISDB-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 331.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 11
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1590.70
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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 tert-butyl 3-[5-[3-cyano-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;6-(3,6-dihydro-2H-pyran-4-yl)-4-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of tert-butyl 3-[5-[3-cyano-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;6-(3,6-dihydro-2H-pyran-4-yl)-4-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 165029691) is tert-butyl 3-[5-[3-cyano-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;6-(3,6-dihydro-2H-pyran-4-yl)-4-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for tert-butyl 3-[5-[3-cyano-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;6-(3,6-dihydro-2H-pyran-4-yl)-4-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for tert-butyl 3-[5-[3-cyano-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;6-(3,6-dihydro-2H-pyran-4-yl)-4-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyridine-3-carbonitrile is CC(C)(C)OC(=O)N1C2CC1CN(c1ccc(-c3cc(C4=CCOCC4)cn4ncc(C#N)c34)cn1)C2.N#Cc1cnn2cc(C3=CCOCC3)cc(-c3ccc(F)nc3)c12.N#Cc1cnn2cc(C3=CCOCC3)cc(-c3ccc(N4CC5CC(C4)N5)nc3)c12.N#Cc1cnn2cc(C3=CCOCC3)cc(OS(=O)(=O)C(F)(F)F)c12.

What is the InChIKey of tert-butyl 3-[5-[3-cyano-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;6-(3,6-dihydro-2H-pyran-4-yl)-4-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is MLJQHUZQHKISDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3.C23H22N6O.C18H13FN4O.C14H10F3N3O4S/c1-28(2,3)37-27(35)34-22-11-23(34)17-32(16-22)25-5-4-19(13-30-25)24-10-20(18-6-8-36-9-7-18)15-33-26(24)21(12-29)14-31-33;24-9-18-11-26-29-12-17(15-3-5-30-6-4-15)7-21(23(18)29)16-1-2-22(25-10-16)28-13-19-8-20(14-28)27-19;19-17-2-1-13(9-21-17)16-7-14(12-3-5-24-6-4-12)11-23-18(16)15(8-20)10-22-23;15-14(16,17)25(21,22)24-12-5-10(9-1-3-23-4-2-9)8-20-13(12)11(6-18)7-19-20/h4-6,10,13-15,22-23H,7-9,11,16-17H2,1-3H3;1-3,7,10-12,19-20,27H,4-6,8,13-14H2;1-3,7,9-11H,4-6H2;1,5,7-8H,2-4H2.

What are the key properties of tert-butyl 3-[5-[3-cyano-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;6-(3,6-dihydro-2H-pyran-4-yl)-4-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

tert-butyl 3-[5-[3-cyano-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;6-(3,6-dihydro-2H-pyran-4-yl)-4-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 1590.70 g/mol, XLogP of 12.34, 11 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[3-cyano-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;6-(3,6-dihydro-2H-pyran-4-yl)-4-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 165029691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).