1-[5-[4-[3-(4-fluoro-3-hydroxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

C30H25FN6O2 — CID 75223634

About 1-[5-[4-[3-(4-fluoro-3-hydroxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

1-[5-[4-[3-(4-fluoro-3-hydroxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 75223634) has the molecular formula C30H25FN6O2 and a molecular weight of 520.57 g/mol. Its IUPAC name is 1-[5-[4-[3-(4-fluoro-3-hydroxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[4-[3-(4-fluoro-3-hydroxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
• PubChem CID: 75223634
• Molecular Formula: C30H25FN6O2
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.20
• IUPAC Name: 1-[5-[4-[3-(4-fluoro-3-hydroxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
• SMILES: CC(=O)N1CC2CC1CN2c1ccc(-c2ccnc3c(-c4ccc(F)c(O)c4)c(-c4ccncc4)nn23)cc1
• InChI: InChI=1S/C30H25FN6O2/c1-18(38)35-16-24-15-23(35)17-36(24)22-5-2-19(3-6-22)26-10-13-33-30-28(21-4-7-25(31)27(39)14-21)29(34-37(26)30)20-8-11-32-12-9-20/h2-14,23-24,39H,15-17H2,1H3
• InChIKey: JEJHYHQYTOXLOT-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[3-(4-fluoro-3-hydroxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?

The IUPAC name of 1-[5-[4-[3-(4-fluoro-3-hydroxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (CID 75223634) is 1-[5-[4-[3-(4-fluoro-3-hydroxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

What is the SMILES notation for 1-[5-[4-[3-(4-fluoro-3-hydroxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?

The canonical SMILES for 1-[5-[4-[3-(4-fluoro-3-hydroxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is CC(=O)N1CC2CC1CN2c1ccc(-c2ccnc3c(-c4ccc(F)c(O)c4)c(-c4ccncc4)nn23)cc1.

What is the InChIKey of 1-[5-[4-[3-(4-fluoro-3-hydroxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?

The InChIKey is JEJHYHQYTOXLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O2/c1-18(38)35-16-24-15-23(35)17-36(24)22-5-2-19(3-6-22)26-10-13-33-30-28(21-4-7-25(31)27(39)14-21)29(34-37(26)30)20-8-11-32-12-9-20/h2-14,23-24,39H,15-17H2,1H3.

What are the key properties of 1-[5-[4-[3-(4-fluoro-3-hydroxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?

1-[5-[4-[3-(4-fluoro-3-hydroxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 520.57 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[3-(4-fluoro-3-hydroxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 75223634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).