tert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)-7-methylpyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;4-(6-fluoro-3-pyridinyl)-6-(2-hydroxy-2-methylpropoxy)-7-methylpyrazolo[1,5-a]pyridine-3-carbonitrile

C56H69FN12O8 — CID 167614492

About tert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)-7-methylpyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;4-(6-fluoro-3-pyridinyl)-6-(2-hydroxy-2-methylpropoxy)-7-methylpyrazolo[1,5-a]pyridine-3-carbonitrile

tert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)-7-methylpyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;4-(6-fluoro-3-pyridinyl)-6-(2-hydroxy-2-methylpropoxy)-7-methylpyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 167614492) has the molecular formula C56H69FN12O8 and a molecular weight of 1057.24 g/mol. Its IUPAC name is tert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)-7-methylpyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;4-(6-fluoro-3-pyridinyl)-6-(2-hydroxy-2-methylpropoxy)-7-methylpyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)-7-methylpyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;4-(6-fluoro-3-pyridinyl)-6-(2-hydroxy-2-methylpropoxy)-7-methylpyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 167614492
• Molecular Formula: C56H69FN12O8
• Molecular Weight: 1057.24 g/mol
• Exact Mass: 1056.53
• IUPAC Name: tert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)-7-methylpyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;4-(6-fluoro-3-pyridinyl)-6-(2-hydroxy-2-methylpropoxy)-7-methylpyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: CC(C)(C)OC(=O)N1C2CNCC1C2.Cc1c(OCC(C)(C)O)cc(-c2ccc(F)nc2)c2c(C#N)cnn12.Cc1c(OCC(C)(C)O)cc(-c2ccc(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc2)c2c(C#N)cnn12
• InChI: InChI=1S/C28H34N6O4.C18H17FN4O2.C10H18N2O2/c1-17-23(37-16-28(5,6)36)10-22(25-19(11-29)13-31-34(17)25)18-7-8-24(30-12-18)32-14-20-9-21(15-32)33(20)26(35)38-27(2,3)4;1-11-15(25-10-18(2,3)24)6-14(12-4-5-16(19)21-8-12)17-13(7-20)9-22-23(11)17;1-10(2,3)14-9(13)12-7-4-8(12)6-11-5-7/h7-8,10,12-13,20-21,36H,9,14-16H2,1-6H3;4-6,8-9,24H,10H2,1-3H3;7-8,11H,4-6H2,1-3H3
• InChIKey: LNVNYNABFKYQJA-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 241.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.24
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)-7-methylpyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;4-(6-fluoro-3-pyridinyl)-6-(2-hydroxy-2-methylpropoxy)-7-methylpyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of tert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)-7-methylpyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;4-(6-fluoro-3-pyridinyl)-6-(2-hydroxy-2-methylpropoxy)-7-methylpyrazolo[1,5-a]pyridine-3-carbonitrile (CID 167614492) is tert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)-7-methylpyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;4-(6-fluoro-3-pyridinyl)-6-(2-hydroxy-2-methylpropoxy)-7-methylpyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for tert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)-7-methylpyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;4-(6-fluoro-3-pyridinyl)-6-(2-hydroxy-2-methylpropoxy)-7-methylpyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for tert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)-7-methylpyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;4-(6-fluoro-3-pyridinyl)-6-(2-hydroxy-2-methylpropoxy)-7-methylpyrazolo[1,5-a]pyridine-3-carbonitrile is CC(C)(C)OC(=O)N1C2CNCC1C2.Cc1c(OCC(C)(C)O)cc(-c2ccc(F)nc2)c2c(C#N)cnn12.Cc1c(OCC(C)(C)O)cc(-c2ccc(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc2)c2c(C#N)cnn12.

What is the InChIKey of tert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)-7-methylpyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;4-(6-fluoro-3-pyridinyl)-6-(2-hydroxy-2-methylpropoxy)-7-methylpyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is LNVNYNABFKYQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4.C18H17FN4O2.C10H18N2O2/c1-17-23(37-16-28(5,6)36)10-22(25-19(11-29)13-31-34(17)25)18-7-8-24(30-12-18)32-14-20-9-21(15-32)33(20)26(35)38-27(2,3)4;1-11-15(25-10-18(2,3)24)6-14(12-4-5-16(19)21-8-12)17-13(7-20)9-22-23(11)17;1-10(2,3)14-9(13)12-7-4-8(12)6-11-5-7/h7-8,10,12-13,20-21,36H,9,14-16H2,1-6H3;4-6,8-9,24H,10H2,1-3H3;7-8,11H,4-6H2,1-3H3.

What are the key properties of tert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)-7-methylpyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;4-(6-fluoro-3-pyridinyl)-6-(2-hydroxy-2-methylpropoxy)-7-methylpyrazolo[1,5-a]pyridine-3-carbonitrile?

tert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)-7-methylpyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;4-(6-fluoro-3-pyridinyl)-6-(2-hydroxy-2-methylpropoxy)-7-methylpyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 1057.24 g/mol, XLogP of 7.76, 9 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)-7-methylpyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;4-(6-fluoro-3-pyridinyl)-6-(2-hydroxy-2-methylpropoxy)-7-methylpyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 167614492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).