N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoroazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide

C26H29F2N7OS — CID 134539611

About N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoroazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide

N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoroazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539611) has the molecular formula C26H29F2N7OS and a molecular weight of 525.63 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoroazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoroazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
• PubChem CID: 134539611
• Molecular Formula: C26H29F2N7OS
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.21
• IUPAC Name: N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoroazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
• SMILES: CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(F)(F)C2)c1
• InChI: InChI=1S/C26H29F2N7OS/c1-4-33(5-2)17(3)13-29-25(36)18-11-21(31-23(12-18)34-15-26(27,28)16-34)19-14-30-35-9-8-20(32-24(19)35)22-7-6-10-37-22/h6-12,14,17H,4-5,13,15-16H2,1-3H3,(H,29,36)/t17-/m0/s1
• InChIKey: HYIQISCFYZIORO-KRWDZBQOSA-N
• XLogP: 4.44
• TPSA: 78.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoroazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?

The IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoroazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539611) is N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoroazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

What is the SMILES notation for N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoroazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?

The canonical SMILES for N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoroazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(F)(F)C2)c1.

What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoroazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?

The InChIKey is HYIQISCFYZIORO-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H29F2N7OS/c1-4-33(5-2)17(3)13-29-25(36)18-11-21(31-23(12-18)34-15-26(27,28)16-34)19-14-30-35-9-8-20(32-24(19)35)22-7-6-10-37-22/h6-12,14,17H,4-5,13,15-16H2,1-3H3,(H,29,36)/t17-/m0/s1.

What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoroazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?

N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoroazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 525.63 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoroazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).