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

C28H26FN9O2 — CID 77261125

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

[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 77261125) has the molecular formula C28H26FN9O2 and a molecular weight of 539.58 g/mol. Its IUPAC name is [3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

• Compound Name: [3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
• PubChem CID: 77261125
• Molecular Formula: C28H26FN9O2
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.22
• IUPAC Name: [3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
• SMILES: COc1ccc(-c2ccc(-c3cnn4c(N)cc(C5CC6CCC(C5)N6C(=O)c5ncn[nH]5)nc34)cn2)cc1F
• InChI: InChI=1S/C28H26FN9O2/c1-40-24-7-3-15(10-21(24)29)22-6-2-16(12-31-22)20-13-34-38-25(30)11-23(35-27(20)38)17-8-18-4-5-19(9-17)37(18)28(39)26-32-14-33-36-26/h2-3,6-7,10-14,17-19H,4-5,8-9,30H2,1H3,(H,32,33,36)
• InChIKey: UWNPPLKEYZYDOI-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 140.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 77261125) is [3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone.

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

The canonical SMILES for [3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is COc1ccc(-c2ccc(-c3cnn4c(N)cc(C5CC6CCC(C5)N6C(=O)c5ncn[nH]5)nc34)cn2)cc1F.

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

The InChIKey is UWNPPLKEYZYDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN9O2/c1-40-24-7-3-15(10-21(24)29)22-6-2-16(12-31-22)20-13-34-38-25(30)11-23(35-27(20)38)17-8-18-4-5-19(9-17)37(18)28(39)26-32-14-33-36-26/h2-3,6-7,10-14,17-19H,4-5,8-9,30H2,1H3,(H,32,33,36).

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

[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 539.58 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 77261125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).