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

C25H25FN8O3 — CID 77261407

About 1-[3-[6-acetyl-7-amino-3-[5-fluoro-6-(1H-imidazol-2-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-[5-fluoro-6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (PubChem CID 77261407) has the molecular formula C25H25FN8O3 and a molecular weight of 504.53 g/mol. Its IUPAC name is 1-[3-[6-acetyl-7-amino-3-[5-fluoro-6-(1H-imidazol-2-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-[5-fluoro-6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
• PubChem CID: 77261407
• Molecular Formula: C25H25FN8O3
• Molecular Weight: 504.53 g/mol
• Exact Mass: 504.20
• IUPAC Name: 1-[3-[6-acetyl-7-amino-3-[5-fluoro-6-(1H-imidazol-2-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(-c3cnc(-c4ncc[nH]4)c(F)c3)cnn2c1N
• InChI: InChI=1S/C25H25FN8O3/c1-12(36)20-21(13-6-15-2-3-16(7-13)33(15)19(37)11-35)32-25-17(10-31-34(25)23(20)27)14-8-18(26)22(30-9-14)24-28-4-5-29-24/h4-5,8-10,13,15-16,35H,2-3,6-7,11,27H2,1H3,(H,28,29)
• InChIKey: KOBBNVCSLXJAQT-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 155.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-acetyl-7-amino-3-[5-fluoro-6-(1H-imidazol-2-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-[5-fluoro-6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (CID 77261407) is 1-[3-[6-acetyl-7-amino-3-[5-fluoro-6-(1H-imidazol-2-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-[5-fluoro-6-(1H-imidazol-2-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-[5-fluoro-6-(1H-imidazol-2-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(-c3cnc(-c4ncc[nH]4)c(F)c3)cnn2c1N.

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

The InChIKey is KOBBNVCSLXJAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O3/c1-12(36)20-21(13-6-15-2-3-16(7-13)33(15)19(37)11-35)32-25-17(10-31-34(25)23(20)27)14-8-18(26)22(30-9-14)24-28-4-5-29-24/h4-5,8-10,13,15-16,35H,2-3,6-7,11,27H2,1H3,(H,28,29).

What are the key properties of 1-[3-[6-acetyl-7-amino-3-[5-fluoro-6-(1H-imidazol-2-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-[5-fluoro-6-(1H-imidazol-2-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 504.53 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-acetyl-7-amino-3-[5-fluoro-6-(1H-imidazol-2-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 77261407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).