methyl 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(2,5-difluorobenzoyl)amino]piperidine-4-carboxylate

C29H26F2N6O4 — CID 170770869

About methyl 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(2,5-difluorobenzoyl)amino]piperidine-4-carboxylate

methyl 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(2,5-difluorobenzoyl)amino]piperidine-4-carboxylate (PubChem CID 170770869) has the molecular formula C29H26F2N6O4 and a molecular weight of 560.56 g/mol. Its IUPAC name is methyl 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(2,5-difluorobenzoyl)amino]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(2,5-difluorobenzoyl)amino]piperidine-4-carboxylate
• PubChem CID: 170770869
• Molecular Formula: C29H26F2N6O4
• Molecular Weight: 560.56 g/mol
• Exact Mass: 560.20
• IUPAC Name: methyl 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(2,5-difluorobenzoyl)amino]piperidine-4-carboxylate
• SMILES: CCOc1cc(-c2ccc(N3CCC(NC(=O)c4cc(F)ccc4F)(C(=O)OC)CC3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C29H26F2N6O4/c1-3-41-21-13-22(26-19(14-32)16-34-37(26)17-21)18-4-7-25(33-15-18)36-10-8-29(9-11-36,28(39)40-2)35-27(38)23-12-20(30)5-6-24(23)31/h4-7,12-13,15-17H,3,8-11H2,1-2H3,(H,35,38)
• InChIKey: ZNLJFRFMFUYKST-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 121.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.56
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(2,5-difluorobenzoyl)amino]piperidine-4-carboxylate?

The IUPAC name of methyl 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(2,5-difluorobenzoyl)amino]piperidine-4-carboxylate (CID 170770869) is methyl 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(2,5-difluorobenzoyl)amino]piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(2,5-difluorobenzoyl)amino]piperidine-4-carboxylate?

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

What is the InChIKey of methyl 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(2,5-difluorobenzoyl)amino]piperidine-4-carboxylate?

The InChIKey is ZNLJFRFMFUYKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6O4/c1-3-41-21-13-22(26-19(14-32)16-34-37(26)17-21)18-4-7-25(33-15-18)36-10-8-29(9-11-36,28(39)40-2)35-27(38)23-12-20(30)5-6-24(23)31/h4-7,12-13,15-17H,3,8-11H2,1-2H3,(H,35,38).

What are the key properties of methyl 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(2,5-difluorobenzoyl)amino]piperidine-4-carboxylate?

methyl 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(2,5-difluorobenzoyl)amino]piperidine-4-carboxylate has a molecular weight of 560.56 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(2,5-difluorobenzoyl)amino]piperidine-4-carboxylate is sourced from PubChem (CID 170770869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).