N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(methylaminomethyl)piperidin-4-yl]-2,5-difluorobenzamide

C29H29F2N7O2 — CID 170770950

About N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(methylaminomethyl)piperidin-4-yl]-2,5-difluorobenzamide

N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(methylaminomethyl)piperidin-4-yl]-2,5-difluorobenzamide (PubChem CID 170770950) has the molecular formula C29H29F2N7O2 and a molecular weight of 545.59 g/mol. Its IUPAC name is N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(methylaminomethyl)piperidin-4-yl]-2,5-difluorobenzamide.

Molecular Properties

• Compound Name: N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(methylaminomethyl)piperidin-4-yl]-2,5-difluorobenzamide
• PubChem CID: 170770950
• Molecular Formula: C29H29F2N7O2
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.24
• IUPAC Name: N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(methylaminomethyl)piperidin-4-yl]-2,5-difluorobenzamide
• SMILES: CCOc1cc(-c2ccc(N3CCC(CNC)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C29H29F2N7O2/c1-3-40-22-13-23(27-20(14-32)16-35-38(27)17-22)19-4-7-26(34-15-19)37-10-8-29(9-11-37,18-33-2)36-28(39)24-12-21(30)5-6-25(24)31/h4-7,12-13,15-17,33H,3,8-11,18H2,1-2H3,(H,36,39)
• InChIKey: IONSXMTVPFGLNV-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 107.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(methylaminomethyl)piperidin-4-yl]-2,5-difluorobenzamide?

The IUPAC name of N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(methylaminomethyl)piperidin-4-yl]-2,5-difluorobenzamide (CID 170770950) is N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(methylaminomethyl)piperidin-4-yl]-2,5-difluorobenzamide.

What is the SMILES notation for N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(methylaminomethyl)piperidin-4-yl]-2,5-difluorobenzamide?

The canonical SMILES for N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(methylaminomethyl)piperidin-4-yl]-2,5-difluorobenzamide is CCOc1cc(-c2ccc(N3CCC(CNC)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1.

What is the InChIKey of N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(methylaminomethyl)piperidin-4-yl]-2,5-difluorobenzamide?

The InChIKey is IONSXMTVPFGLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O2/c1-3-40-22-13-23(27-20(14-32)16-35-38(27)17-22)19-4-7-26(34-15-19)37-10-8-29(9-11-37,18-33-2)36-28(39)24-12-21(30)5-6-25(24)31/h4-7,12-13,15-17,33H,3,8-11,18H2,1-2H3,(H,36,39).

What are the key properties of N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(methylaminomethyl)piperidin-4-yl]-2,5-difluorobenzamide?

N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(methylaminomethyl)piperidin-4-yl]-2,5-difluorobenzamide has a molecular weight of 545.59 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(methylaminomethyl)piperidin-4-yl]-2,5-difluorobenzamide is sourced from PubChem (CID 170770950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).