5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H18F2N6OS — CID 122516677

About 5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122516677) has the molecular formula C18H18F2N6OS and a molecular weight of 404.45 g/mol. Its IUPAC name is 5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 122516677
• Molecular Formula: C18H18F2N6OS
• Molecular Weight: 404.45 g/mol
• Exact Mass: 404.12
• IUPAC Name: 5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cscc1C(F)F)c1cnn2ccc(N3CC4CCC3CN4)nc12
• InChI: InChI=1S/C18H18F2N6OS/c19-16(20)13-8-28-9-14(13)23-18(27)12-6-22-26-4-3-15(24-17(12)26)25-7-10-1-2-11(25)5-21-10/h3-4,6,8-11,16,21H,1-2,5,7H2,(H,23,27)
• InChIKey: BSKFGNUCLQXWFN-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 74.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.45
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122516677) is 5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cscc1C(F)F)c1cnn2ccc(N3CC4CCC3CN4)nc12.

What is the InChIKey of 5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is BSKFGNUCLQXWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N6OS/c19-16(20)13-8-28-9-14(13)23-18(27)12-6-22-26-4-3-15(24-17(12)26)25-7-10-1-2-11(25)5-21-10/h3-4,6,8-11,16,21H,1-2,5,7H2,(H,23,27).

What are the key properties of 5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122516677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).