2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-5-yl)-1,3,4-thiadiazole

C₂₁H₁₆F₂N₈S — CID 121395057

About 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-5-yl)-1,3,4-thiadiazole

2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-5-yl)-1,3,4-thiadiazole (PubChem CID 121395057) has the molecular formula C₂₁H₁₆F₂N₈S and a molecular weight of 450.48 g/mol. Its IUPAC name is 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-5-yl)-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-5-yl)-1,3,4-thiadiazole
• PubChem CID: 121395057
• Molecular Formula: C₂₁H₁₆F₂N₈S
• Molecular Weight: 450.48 g/mol
• Exact Mass: 450.12
• IUPAC Name: 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-5-yl)-1,3,4-thiadiazole
• SMILES: Fc1ccc(F)c(C2CCCN2c2ccn3ncc(-c4nnc(-c5ccn[nH]5)s4)c3n2)c1
• InChI: InChI=1S/C21H16F2N8S/c22-12-3-4-15(23)13(10-12)17-2-1-8-30(17)18-6-9-31-19(26-18)14(11-25-31)20-28-29-21(32-20)16-5-7-24-27-16/h3-7,9-11,17H,1-2,8H2,(H,24,27)
• InChIKey: VSQBBUDCWNETNS-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 87.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.48
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-5-yl)-1,3,4-thiadiazole?

The IUPAC name of 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-5-yl)-1,3,4-thiadiazole (CID 121395057) is 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-5-yl)-1,3,4-thiadiazole.

What is the SMILES notation for 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-5-yl)-1,3,4-thiadiazole?

The canonical SMILES for 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-5-yl)-1,3,4-thiadiazole is Fc1ccc(F)c(C2CCCN2c2ccn3ncc(-c4nnc(-c5ccn[nH]5)s4)c3n2)c1.

What is the InChIKey of 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-5-yl)-1,3,4-thiadiazole?

The InChIKey is VSQBBUDCWNETNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N8S/c22-12-3-4-15(23)13(10-12)17-2-1-8-30(17)18-6-9-31-19(26-18)14(11-25-31)20-28-29-21(32-20)16-5-7-24-27-16/h3-7,9-11,17H,1-2,8H2,(H,24,27).

What are the key properties of 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-5-yl)-1,3,4-thiadiazole?

2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-5-yl)-1,3,4-thiadiazole has a molecular weight of 450.48 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(1H-pyrazol-5-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 121395057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121395057 — identifiers, structure, computed properties (public domain)

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