1-[3-[6-acetyl-7-amino-3-[6-[1-(fluoromethyl)pyrazol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone

C26H27FN8O3 — CID 77261436

About 1-[3-[6-acetyl-7-amino-3-[6-[1-(fluoromethyl)pyrazol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone

1-[3-[6-acetyl-7-amino-3-[6-[1-(fluoromethyl)pyrazol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (PubChem CID 77261436) has the molecular formula C26H27FN8O3 and a molecular weight of 518.55 g/mol. Its IUPAC name is 1-[3-[6-acetyl-7-amino-3-[6-[1-(fluoromethyl)pyrazol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[3-[6-acetyl-7-amino-3-[6-[1-(fluoromethyl)pyrazol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
• PubChem CID: 77261436
• Molecular Formula: C26H27FN8O3
• Molecular Weight: 518.55 g/mol
• Exact Mass: 518.22
• IUPAC Name: 1-[3-[6-acetyl-7-amino-3-[6-[1-(fluoromethyl)pyrazol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
• SMILES: CC(=O)c1c(C2CC3CCC(C2)N3C(=O)CO)nc2c(-c3ccc(-c4ccn(CF)n4)nc3)cnn2c1N
• InChI: InChI=1S/C26H27FN8O3/c1-14(37)23-24(16-8-17-3-4-18(9-16)34(17)22(38)12-36)31-26-19(11-30-35(26)25(23)28)15-2-5-20(29-10-15)21-6-7-33(13-27)32-21/h2,5-7,10-11,16-18,36H,3-4,8-9,12-13,28H2,1H3
• InChIKey: OZQFPEGVNJCYDC-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 144.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.55
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-acetyl-7-amino-3-[6-[1-(fluoromethyl)pyrazol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?

The IUPAC name of 1-[3-[6-acetyl-7-amino-3-[6-[1-(fluoromethyl)pyrazol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (CID 77261436) is 1-[3-[6-acetyl-7-amino-3-[6-[1-(fluoromethyl)pyrazol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[3-[6-acetyl-7-amino-3-[6-[1-(fluoromethyl)pyrazol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[3-[6-acetyl-7-amino-3-[6-[1-(fluoromethyl)pyrazol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone is CC(=O)c1c(C2CC3CCC(C2)N3C(=O)CO)nc2c(-c3ccc(-c4ccn(CF)n4)nc3)cnn2c1N.

What is the InChIKey of 1-[3-[6-acetyl-7-amino-3-[6-[1-(fluoromethyl)pyrazol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?

The InChIKey is OZQFPEGVNJCYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8O3/c1-14(37)23-24(16-8-17-3-4-18(9-16)34(17)22(38)12-36)31-26-19(11-30-35(26)25(23)28)15-2-5-20(29-10-15)21-6-7-33(13-27)32-21/h2,5-7,10-11,16-18,36H,3-4,8-9,12-13,28H2,1H3.

What are the key properties of 1-[3-[6-acetyl-7-amino-3-[6-[1-(fluoromethyl)pyrazol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?

1-[3-[6-acetyl-7-amino-3-[6-[1-(fluoromethyl)pyrazol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone has a molecular weight of 518.55 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-acetyl-7-amino-3-[6-[1-(fluoromethyl)pyrazol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone is sourced from PubChem (CID 77261436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).