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

C29H28FN9O3S — CID 71115811

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

[3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone (PubChem CID 71115811) has the molecular formula C29H28FN9O3S and a molecular weight of 601.67 g/mol. Its IUPAC name is [3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone.

Molecular Properties

• Compound Name: [3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
• PubChem CID: 71115811
• Molecular Formula: C29H28FN9O3S
• Molecular Weight: 601.67 g/mol
• Exact Mass: 601.20
• IUPAC Name: [3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
• SMILES: Cc1nc(C(=O)N2C3CCC2CC(c2nc4c(-c5ccc(-c6ccccc6F)nc5)cnn4c(N)c2S(C)(=O)=O)C3)n[nH]1
• InChI: InChI=1S/C29H28FN9O3S/c1-15-34-27(37-36-15)29(40)38-18-8-9-19(38)12-17(11-18)24-25(43(2,41)42)26(31)39-28(35-24)21(14-33-39)16-7-10-23(32-13-16)20-5-3-4-6-22(20)30/h3-7,10,13-14,17-19H,8-9,11-12,31H2,1-2H3,(H,34,36,37)
• InChIKey: KSLAPEZCLOVSDT-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 165.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.67
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone (CID 71115811) is [3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone.

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

The canonical SMILES for [3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone is Cc1nc(C(=O)N2C3CCC2CC(c2nc4c(-c5ccc(-c6ccccc6F)nc5)cnn4c(N)c2S(C)(=O)=O)C3)n[nH]1.

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

The InChIKey is KSLAPEZCLOVSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN9O3S/c1-15-34-27(37-36-15)29(40)38-18-8-9-19(38)12-17(11-18)24-25(43(2,41)42)26(31)39-28(35-24)21(14-33-39)16-7-10-23(32-13-16)20-5-3-4-6-22(20)30/h3-7,10,13-14,17-19H,8-9,11-12,31H2,1-2H3,(H,34,36,37).

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

[3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone has a molecular weight of 601.67 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 71115811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).