2-chloro-N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide

C29H29ClFN7O3 — CID 134434845

About 2-chloro-N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide

2-chloro-N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide (PubChem CID 134434845) has the molecular formula C29H29ClFN7O3 and a molecular weight of 578.05 g/mol. Its IUPAC name is 2-chloro-N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide
• PubChem CID: 134434845
• Molecular Formula: C29H29ClFN7O3
• Molecular Weight: 578.05 g/mol
• Exact Mass: 577.20
• IUPAC Name: 2-chloro-N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide
• SMILES: CC(C)(O)COc1cc(-c2cnc(N3CCC(C)(NC(=O)c4cc(F)ccc4Cl)CC3)cn2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C29H29ClFN7O3/c1-28(2,40)17-41-20-11-22(26-18(12-32)13-35-38(26)16-20)24-14-34-25(15-33-24)37-8-6-29(3,7-9-37)36-27(39)21-10-19(31)4-5-23(21)30/h4-5,10-11,13-16,40H,6-9,17H2,1-3H3,(H,36,39)
• InChIKey: XJBOKTULPIVOML-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 128.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.05
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide?

The IUPAC name of 2-chloro-N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide (CID 134434845) is 2-chloro-N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide.

What is the SMILES notation for 2-chloro-N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide?

The canonical SMILES for 2-chloro-N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide is CC(C)(O)COc1cc(-c2cnc(N3CCC(C)(NC(=O)c4cc(F)ccc4Cl)CC3)cn2)c2c(C#N)cnn2c1.

What is the InChIKey of 2-chloro-N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide?

The InChIKey is XJBOKTULPIVOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN7O3/c1-28(2,40)17-41-20-11-22(26-18(12-32)13-35-38(26)16-20)24-14-34-25(15-33-24)37-8-6-29(3,7-9-37)36-27(39)21-10-19(31)4-5-23(21)30/h4-5,10-11,13-16,40H,6-9,17H2,1-3H3,(H,36,39).

What are the key properties of 2-chloro-N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide?

2-chloro-N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide has a molecular weight of 578.05 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide is sourced from PubChem (CID 134434845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).