[(1R,5R)-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-pyrazol-3-yl]methanone

C30H27F3N8O3S — CID 53340293

About [(1R,5R)-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-pyrazol-3-yl]methanone

[(1R,5R)-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-pyrazol-3-yl]methanone (PubChem CID 53340293) has the molecular formula C30H27F3N8O3S and a molecular weight of 636.66 g/mol. Its IUPAC name is [(1R,5R)-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-pyrazol-3-yl]methanone.

Molecular Properties

• Compound Name: [(1R,5R)-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-pyrazol-3-yl]methanone
• PubChem CID: 53340293
• Molecular Formula: C30H27F3N8O3S
• Molecular Weight: 636.66 g/mol
• Exact Mass: 636.19
• IUPAC Name: [(1R,5R)-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-pyrazol-3-yl]methanone
• SMILES: CS(=O)(=O)c1c(C2C[C@H]3CC[C@H](C2)N3C(=O)c2cc(C(F)(F)F)[nH]n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
• InChI: InChI=1S/C30H27F3N8O3S/c1-45(43,44)26-25(18-11-19-8-9-20(12-18)40(19)29(42)23-13-24(39-38-23)30(31,32)33)37-28-21(15-36-41(28)27(26)34)17-7-10-22(35-14-17)16-5-3-2-4-6-16/h2-7,10,13-15,18-20H,8-9,11-12,34H2,1H3,(H,38,39)/t19-,20-/m1/s1
• InChIKey: JGFNBDSZECUHIZ-WOJBJXKFSA-N
• XLogP: 4.74
• TPSA: 152.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.66
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-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-pyrazol-3-yl]methanone?

The IUPAC name of [(1R,5R)-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-pyrazol-3-yl]methanone (CID 53340293) is [(1R,5R)-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-pyrazol-3-yl]methanone.

What is the SMILES notation for [(1R,5R)-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-pyrazol-3-yl]methanone?

The canonical SMILES for [(1R,5R)-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-pyrazol-3-yl]methanone is CS(=O)(=O)c1c(C2C[C@H]3CC[C@H](C2)N3C(=O)c2cc(C(F)(F)F)[nH]n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.

What is the InChIKey of [(1R,5R)-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-pyrazol-3-yl]methanone?

The InChIKey is JGFNBDSZECUHIZ-WOJBJXKFSA-N. The full InChI is InChI=1S/C30H27F3N8O3S/c1-45(43,44)26-25(18-11-19-8-9-20(12-18)40(19)29(42)23-13-24(39-38-23)30(31,32)33)37-28-21(15-36-41(28)27(26)34)17-7-10-22(35-14-17)16-5-3-2-4-6-16/h2-7,10,13-15,18-20H,8-9,11-12,34H2,1H3,(H,38,39)/t19-,20-/m1/s1.

What are the key properties of [(1R,5R)-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-pyrazol-3-yl]methanone?

[(1R,5R)-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-pyrazol-3-yl]methanone has a molecular weight of 636.66 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5R)-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-pyrazol-3-yl]methanone is sourced from PubChem (CID 53340293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).