1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2-methylpropyl)piperidine-4-carboxamide

C29H35F2N7O2 — CID 134436074

About 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2-methylpropyl)piperidine-4-carboxamide

1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2-methylpropyl)piperidine-4-carboxamide (PubChem CID 134436074) has the molecular formula C29H35F2N7O2 and a molecular weight of 551.64 g/mol. Its IUPAC name is 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2-methylpropyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2-methylpropyl)piperidine-4-carboxamide
• PubChem CID: 134436074
• Molecular Formula: C29H35F2N7O2
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.28
• IUPAC Name: 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2-methylpropyl)piperidine-4-carboxamide
• SMILES: CCOc1cc(-c2ccc(N3CCC(CN4CC(F)(F)C4)(C(=O)NCC(C)C)CC3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C29H35F2N7O2/c1-4-40-23-11-24(26-22(12-32)15-35-38(26)16-23)21-5-6-25(33-14-21)37-9-7-28(8-10-37,27(39)34-13-20(2)3)17-36-18-29(30,31)19-36/h5-6,11,14-16,20H,4,7-10,13,17-19H2,1-3H3,(H,34,39)
• InChIKey: KHASFAFTUPEITM-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 98.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2-methylpropyl)piperidine-4-carboxamide?

The IUPAC name of 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2-methylpropyl)piperidine-4-carboxamide (CID 134436074) is 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2-methylpropyl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2-methylpropyl)piperidine-4-carboxamide?

The canonical SMILES for 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2-methylpropyl)piperidine-4-carboxamide is CCOc1cc(-c2ccc(N3CCC(CN4CC(F)(F)C4)(C(=O)NCC(C)C)CC3)nc2)c2c(C#N)cnn2c1.

What is the InChIKey of 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2-methylpropyl)piperidine-4-carboxamide?

The InChIKey is KHASFAFTUPEITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N7O2/c1-4-40-23-11-24(26-22(12-32)15-35-38(26)16-23)21-5-6-25(33-14-21)37-9-7-28(8-10-37,27(39)34-13-20(2)3)17-36-18-29(30,31)19-36/h5-6,11,14-16,20H,4,7-10,13,17-19H2,1-3H3,(H,34,39).

What are the key properties of 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2-methylpropyl)piperidine-4-carboxamide?

1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2-methylpropyl)piperidine-4-carboxamide has a molecular weight of 551.64 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2-methylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 134436074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).