(1S,2R,6S,7R)-4-(5-bromo-2-pyridinyl)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decane;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[6-[(1S,2R,6S,7R)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

C83H82BBrF3N23O7S — CID 165036015

About (1S,2R,6S,7R)-4-(5-bromo-2-pyridinyl)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decane;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[6-[(1S,2R,6S,7R)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

(1S,2R,6S,7R)-4-(5-bromo-2-pyridinyl)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decane;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[6-[(1S,2R,6S,7R)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;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 165036015) has the molecular formula C83H82BBrF3N23O7S and a molecular weight of 1693.50 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-(5-bromo-2-pyridinyl)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decane;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[6-[(1S,2R,6S,7R)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;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: (1S,2R,6S,7R)-4-(5-bromo-2-pyridinyl)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decane;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[6-[(1S,2R,6S,7R)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;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: 165036015
• Molecular Formula: C83H82BBrF3N23O7S
• Molecular Weight: 1693.50 g/mol
• Exact Mass: 1691.57
• IUPAC Name: (1S,2R,6S,7R)-4-(5-bromo-2-pyridinyl)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decane;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[6-[(1S,2R,6S,7R)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;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: COc1ccc(CN2[C@@H]3CC[C@H]2[C@H]2CN(c4ccc(-c5cc(-c6cnn(C)c6)cn6ncc(C#N)c56)cn4)C[C@H]23)cn1.COc1ccc(CN2[C@@H]3CC[C@H]2[C@H]2CN(c4ccc(Br)cn4)C[C@H]23)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
• InChI: InChI=1S/C32H31N9O.C20H23BrN4O.C18H20BN5O2.C13H8F3N5O3S/c1-38-16-24(14-36-38)22-9-25(32-23(10-33)13-37-41(32)17-22)21-4-7-30(34-12-21)39-18-26-27(19-39)29-6-5-28(26)40(29)15-20-3-8-31(42-2)35-11-20;1-26-20-7-2-13(8-23-20)10-25-17-4-5-18(25)16-12-24(11-15(16)17)19-6-3-14(21)9-22-19;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;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/h3-4,7-9,11-14,16-17,26-29H,5-6,15,18-19H2,1-2H3;2-3,6-9,15-18H,4-5,10-12H2,1H3;6,8-11H,1-5H3;2,4-7H,1H3/t26-,27+,28-,29+;15-,16+,17-,18+
• InChIKey: NJTQYTNEBZVSQJ-UWMWOPGYSA-N
• XLogP: 11.26
• TPSA: 321.54 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 15
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1693.50
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

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 (1S,2R,6S,7R)-4-(5-bromo-2-pyridinyl)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decane;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[6-[(1S,2R,6S,7R)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;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 (1S,2R,6S,7R)-4-(5-bromo-2-pyridinyl)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decane;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[6-[(1S,2R,6S,7R)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;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 165036015) is (1S,2R,6S,7R)-4-(5-bromo-2-pyridinyl)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decane;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[6-[(1S,2R,6S,7R)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;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 (1S,2R,6S,7R)-4-(5-bromo-2-pyridinyl)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decane;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[6-[(1S,2R,6S,7R)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;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 (1S,2R,6S,7R)-4-(5-bromo-2-pyridinyl)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decane;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[6-[(1S,2R,6S,7R)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;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 COc1ccc(CN2[C@@H]3CC[C@H]2[C@H]2CN(c4ccc(-c5cc(-c6cnn(C)c6)cn6ncc(C#N)c56)cn4)C[C@H]23)cn1.COc1ccc(CN2[C@@H]3CC[C@H]2[C@H]2CN(c4ccc(Br)cn4)C[C@H]23)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.

What is the InChIKey of (1S,2R,6S,7R)-4-(5-bromo-2-pyridinyl)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decane;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[6-[(1S,2R,6S,7R)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;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 NJTQYTNEBZVSQJ-UWMWOPGYSA-N. The full InChI is InChI=1S/C32H31N9O.C20H23BrN4O.C18H20BN5O2.C13H8F3N5O3S/c1-38-16-24(14-36-38)22-9-25(32-23(10-33)13-37-41(32)17-22)21-4-7-30(34-12-21)39-18-26-27(19-39)29-6-5-28(26)40(29)15-20-3-8-31(42-2)35-11-20;1-26-20-7-2-13(8-23-20)10-25-17-4-5-18(25)16-12-24(11-15(16)17)19-6-3-14(21)9-22-19;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;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/h3-4,7-9,11-14,16-17,26-29H,5-6,15,18-19H2,1-2H3;2-3,6-9,15-18H,4-5,10-12H2,1H3;6,8-11H,1-5H3;2,4-7H,1H3/t26-,27+,28-,29+;15-,16+,17-,18+;;.

What are the key properties of (1S,2R,6S,7R)-4-(5-bromo-2-pyridinyl)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decane;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[6-[(1S,2R,6S,7R)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

(1S,2R,6S,7R)-4-(5-bromo-2-pyridinyl)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decane;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[6-[(1S,2R,6S,7R)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;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 1693.50 g/mol, XLogP of 11.26, 15 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6S,7R)-4-(5-bromo-2-pyridinyl)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decane;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[6-[(1S,2R,6S,7R)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;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 165036015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).