3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C19H16F3N5OS — CID 68953040

About 3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 68953040) has the molecular formula C19H16F3N5OS and a molecular weight of 419.43 g/mol. Its IUPAC name is 3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

• Compound Name: 3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
• PubChem CID: 68953040
• Molecular Formula: C19H16F3N5OS
• Molecular Weight: 419.43 g/mol
• Exact Mass: 419.10
• IUPAC Name: 3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
• SMILES: O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCN2CCC=C2C1
• InChI: InChI=1S/C19H16F3N5OS/c20-19(21,22)16-9-13(15-4-2-8-29-15)23-17-10-14(24-27(16)17)18(28)26-7-6-25-5-1-3-12(25)11-26/h2-4,8-10H,1,5-7,11H2
• InChIKey: BNBLQSWAKAQRRG-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 53.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.43
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The IUPAC name of 3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 68953040) is 3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

What is the SMILES notation for 3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The canonical SMILES for 3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCN2CCC=C2C1.

What is the InChIKey of 3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The InChIKey is BNBLQSWAKAQRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5OS/c20-19(21,22)16-9-13(15-4-2-8-29-15)23-17-10-14(24-27(16)17)18(28)26-7-6-25-5-1-3-12(25)11-26/h2-4,8-10H,1,5-7,11H2.

What are the key properties of 3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?

3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 419.43 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 68953040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).