[3-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone

C26H25FN10O3S — CID 71115858

About [3-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone

[3-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone (PubChem CID 71115858) has the molecular formula C26H25FN10O3S and a molecular weight of 576.62 g/mol. Its IUPAC name is [3-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone.

Molecular Properties

• Compound Name: [3-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone
• PubChem CID: 71115858
• Molecular Formula: C26H25FN10O3S
• Molecular Weight: 576.62 g/mol
• Exact Mass: 576.18
• IUPAC Name: [3-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone
• SMILES: CS(=O)(=O)c1c(C2CC3CCC(C2)N3C(=O)c2cn[nH]n2)nc2c(-c3cnn(-c4ccc(F)cc4)c3)cnn2c1N
• InChI: InChI=1S/C26H25FN10O3S/c1-41(39,40)23-22(14-8-18-6-7-19(9-14)36(18)26(38)21-12-29-34-33-21)32-25-20(11-31-37(25)24(23)28)15-10-30-35(13-15)17-4-2-16(27)3-5-17/h2-5,10-14,18-19H,6-9,28H2,1H3,(H,29,33,34)
• InChIKey: PVIXGLNXQBWNRZ-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 170.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.62
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [3-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone?

The IUPAC name of [3-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone (CID 71115858) is [3-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone.

What is the SMILES notation for [3-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone?

The canonical SMILES for [3-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone is CS(=O)(=O)c1c(C2CC3CCC(C2)N3C(=O)c2cn[nH]n2)nc2c(-c3cnn(-c4ccc(F)cc4)c3)cnn2c1N.

What is the InChIKey of [3-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone?

The InChIKey is PVIXGLNXQBWNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN10O3S/c1-41(39,40)23-22(14-8-18-6-7-19(9-14)36(18)26(38)21-12-29-34-33-21)32-25-20(11-31-37(25)24(23)28)15-10-30-35(13-15)17-4-2-16(27)3-5-17/h2-5,10-14,18-19H,6-9,28H2,1H3,(H,29,33,34).

What are the key properties of [3-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone?

[3-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone has a molecular weight of 576.62 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 71115858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).