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

C28H33F2N7OS — CID 134558255

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

N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoropiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134558255) has the molecular formula C28H33F2N7OS and a molecular weight of 553.68 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoropiperidin-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-difluoropiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
• PubChem CID: 134558255
• Molecular Formula: C28H33F2N7OS
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.24
• IUPAC Name: N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoropiperidin-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(N2CCCC(F)(F)C2)c1
• InChI: InChI=1S/C28H33F2N7OS/c1-4-35(5-2)19(3)16-31-27(38)20-14-23(33-25(15-20)36-11-7-10-28(29,30)18-36)21-17-32-37-12-9-22(34-26(21)37)24-8-6-13-39-24/h6,8-9,12-15,17,19H,4-5,7,10-11,16,18H2,1-3H3,(H,31,38)/t19-/m0/s1
• InChIKey: QIHKCJFOTUZULV-IBGZPJMESA-N
• XLogP: 5.22
• TPSA: 78.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	5.22
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-difluoropiperidin-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-difluoropiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134558255) is N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoropiperidin-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-difluoropiperidin-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-difluoropiperidin-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(N2CCCC(F)(F)C2)c1.

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

The InChIKey is QIHKCJFOTUZULV-IBGZPJMESA-N. The full InChI is InChI=1S/C28H33F2N7OS/c1-4-35(5-2)19(3)16-31-27(38)20-14-23(33-25(15-20)36-11-7-10-28(29,30)18-36)21-17-32-37-12-9-22(34-26(21)37)24-8-6-13-39-24/h6,8-9,12-15,17,19H,4-5,7,10-11,16,18H2,1-3H3,(H,31,38)/t19-/m0/s1.

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

N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoropiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 553.68 g/mol, XLogP of 5.22, 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-difluoropiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134558255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).