4-[6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[(1S,5R)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;hydrochloride

C92H109BBrClF3N21O14S — CID 165060453

About 4-[6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[(1S,5R)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;hydrochloride

4-[6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[(1S,5R)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;hydrochloride (PubChem CID 165060453) has the molecular formula C92H109BBrClF3N21O14S and a molecular weight of 1948.25 g/mol. Its IUPAC name is 4-[6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[(1S,5R)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;hydrochloride.

Molecular Properties

• Compound Name: 4-[6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[(1S,5R)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;hydrochloride
• PubChem CID: 165060453
• Molecular Formula: C92H109BBrClF3N21O14S
• Molecular Weight: 1948.25 g/mol
• Exact Mass: 1945.71
• IUPAC Name: 4-[6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[(1S,5R)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;hydrochloride
• SMILES: CC(C)(C)OC(=O)NC1[C@H]2CN(c3ccc(B4OC(C)(C)C(C)(C)O4)cn3)C[C@@H]12.CC(C)(C)OC(=O)NC1[C@H]2CN(c3ccc(Br)cn3)C[C@@H]12.CCOc1cc(-c2ccc(N3C[C@@H]4C(N)[C@@H]4C3)nc2)c2c(C#N)cnn2c1.CCOc1cc(-c2ccc(N3C[C@@H]4C(NC(=O)OC(C)(C)C)[C@@H]4C3)nc2)c2c(C#N)cnn2c1.CCOc1cc(OS(=O)(=O)C(F)(F)F)c2c(C#N)cnn2c1.Cl
• InChI: InChI=1S/C25H28N6O3.C21H32BN3O4.C20H20N6O.C15H20BrN3O2.C11H8F3N3O4S.ClH/c1-5-33-17-8-18(23-16(9-26)11-28-31(23)12-17)15-6-7-21(27-10-15)30-13-19-20(14-30)22(19)29-24(32)34-25(2,3)4;1-19(2,3)27-18(26)24-17-14-11-25(12-15(14)17)16-9-8-13(10-23-16)22-28-20(4,5)21(6,7)29-22;1-2-27-14-5-15(20-13(6-21)8-24-26(20)9-14)12-3-4-18(23-7-12)25-10-16-17(11-25)19(16)22;1-15(2,3)21-14(20)18-13-10-7-19(8-11(10)13)12-5-4-9(16)6-17-12;1-2-20-8-3-9(21-22(18,19)11(12,13)14)10-7(4-15)5-16-17(10)6-8;/h6-8,10-12,19-20,22H,5,13-14H2,1-4H3,(H,29,32);8-10,14-15,17H,11-12H2,1-7H3,(H,24,26);3-5,7-9,16-17,19H,2,10-11,22H2,1H3;4-6,10-11,13H,7-8H2,1-3H3,(H,18,20);3,5-6H,2H2,1H3;1H/t19-,20+,22?;14-,15+,17?;16-,17+,19?;10-,11+,13?
• InChIKey: AKMKGXDCDBDBPY-CIDYSXSZSA-N
• XLogP: 13.08
• TPSA: 418.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 18
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1948.25
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 4-[6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[(1S,5R)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;hydrochloride?

The IUPAC name of 4-[6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[(1S,5R)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;hydrochloride (CID 165060453) is 4-[6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[(1S,5R)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;hydrochloride.

What is the SMILES notation for 4-[6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[(1S,5R)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;hydrochloride?

The canonical SMILES for 4-[6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[(1S,5R)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;hydrochloride is CC(C)(C)OC(=O)NC1[C@H]2CN(c3ccc(B4OC(C)(C)C(C)(C)O4)cn3)C[C@@H]12.CC(C)(C)OC(=O)NC1[C@H]2CN(c3ccc(Br)cn3)C[C@@H]12.CCOc1cc(-c2ccc(N3C[C@@H]4C(N)[C@@H]4C3)nc2)c2c(C#N)cnn2c1.CCOc1cc(-c2ccc(N3C[C@@H]4C(NC(=O)OC(C)(C)C)[C@@H]4C3)nc2)c2c(C#N)cnn2c1.CCOc1cc(OS(=O)(=O)C(F)(F)F)c2c(C#N)cnn2c1.Cl.

What is the InChIKey of 4-[6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[(1S,5R)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;hydrochloride?

The InChIKey is AKMKGXDCDBDBPY-CIDYSXSZSA-N. The full InChI is InChI=1S/C25H28N6O3.C21H32BN3O4.C20H20N6O.C15H20BrN3O2.C11H8F3N3O4S.ClH/c1-5-33-17-8-18(23-16(9-26)11-28-31(23)12-17)15-6-7-21(27-10-15)30-13-19-20(14-30)22(19)29-24(32)34-25(2,3)4;1-19(2,3)27-18(26)24-17-14-11-25(12-15(14)17)16-9-8-13(10-23-16)22-28-20(4,5)21(6,7)29-22;1-2-27-14-5-15(20-13(6-21)8-24-26(20)9-14)12-3-4-18(23-7-12)25-10-16-17(11-25)19(16)22;1-15(2,3)21-14(20)18-13-10-7-19(8-11(10)13)12-5-4-9(16)6-17-12;1-2-20-8-3-9(21-22(18,19)11(12,13)14)10-7(4-15)5-16-17(10)6-8;/h6-8,10-12,19-20,22H,5,13-14H2,1-4H3,(H,29,32);8-10,14-15,17H,11-12H2,1-7H3,(H,24,26);3-5,7-9,16-17,19H,2,10-11,22H2,1H3;4-6,10-11,13H,7-8H2,1-3H3,(H,18,20);3,5-6H,2H2,1H3;1H/t19-,20+,22?;14-,15+,17?;16-,17+,19?;10-,11+,13?;;.

What are the key properties of 4-[6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[(1S,5R)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;hydrochloride?

4-[6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[(1S,5R)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;hydrochloride has a molecular weight of 1948.25 g/mol, XLogP of 13.08, 18 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[(1S,5R)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;hydrochloride is sourced from PubChem (CID 165060453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).