[3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone

C29H26F3N9O3S — CID 77261089

About [3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone

[3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone (PubChem CID 77261089) has the molecular formula C29H26F3N9O3S and a molecular weight of 637.65 g/mol. Its IUPAC name is [3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone.

Molecular Properties

• Compound Name: [3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone
• PubChem CID: 77261089
• Molecular Formula: C29H26F3N9O3S
• Molecular Weight: 637.65 g/mol
• Exact Mass: 637.18
• IUPAC Name: [3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone
• SMILES: CS(=O)(=O)c1c(C2CC3CCC(C2)N3C(=O)c2n[nH]c(C(F)(F)F)n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
• InChI: InChI=1S/C29H26F3N9O3S/c1-45(43,44)23-22(17-11-18-8-9-19(12-17)40(18)27(42)25-37-28(39-38-25)29(30,31)32)36-26-20(14-35-41(26)24(23)33)16-7-10-21(34-13-16)15-5-3-2-4-6-15/h2-7,10,13-14,17-19H,8-9,11-12,33H2,1H3,(H,37,38,39)
• InChIKey: WTLJYISYXQBJEL-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 165.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.65
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone (CID 77261089) is [3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone.

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

The canonical SMILES for [3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone is CS(=O)(=O)c1c(C2CC3CCC(C2)N3C(=O)c2n[nH]c(C(F)(F)F)n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.

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

The InChIKey is WTLJYISYXQBJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N9O3S/c1-45(43,44)23-22(17-11-18-8-9-19(12-17)40(18)27(42)25-37-28(39-38-25)29(30,31)32)36-26-20(14-35-41(26)24(23)33)16-7-10-21(34-13-16)15-5-3-2-4-6-15/h2-7,10,13-14,17-19H,8-9,11-12,33H2,1H3,(H,37,38,39).

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

[3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone has a molecular weight of 637.65 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 77261089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).