3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid

C31H31F3N8O6 — CID 134496017

About 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid

3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 134496017) has the molecular formula C31H31F3N8O6 and a molecular weight of 668.63 g/mol. Its IUPAC name is 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 134496017
• Molecular Formula: C31H31F3N8O6
• Molecular Weight: 668.63 g/mol
• Exact Mass: 668.23
• IUPAC Name: 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(NC(=O)N2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H30N8O4.C2HF3O2/c1-29(2,39)17-41-23-9-24(27-19(10-30)12-33-36(27)16-23)18-4-6-25(31-11-18)35-14-21-8-22(15-35)37(21)28(38)34-20-5-7-26(40-3)32-13-20;3-2(4,5)1(6)7/h4-7,9,11-13,16,21-22,39H,8,14-15,17H2,1-3H3,(H,34,38);(H,6,7)
• InChIKey: RSLKGLDBMATUIG-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 178.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.63
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid (CID 134496017) is 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(NC(=O)N2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is RSLKGLDBMATUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O4.C2HF3O2/c1-29(2,39)17-41-23-9-24(27-19(10-30)12-33-36(27)16-23)18-4-6-25(31-11-18)35-14-21-8-22(15-35)37(21)28(38)34-20-5-7-26(40-3)32-13-20;3-2(4,5)1(6)7/h4-7,9,11-13,16,21-22,39H,8,14-15,17H2,1-3H3,(H,34,38);(H,6,7).

What are the key properties of 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid?

3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 668.63 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134496017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).