3-(4-fluoro-3-methoxyphenyl)-7-[2-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine

C31H29FN6O — CID 59177974

About 3-(4-fluoro-3-methoxyphenyl)-7-[2-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine

3-(4-fluoro-3-methoxyphenyl)-7-[2-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 59177974) has the molecular formula C31H29FN6O and a molecular weight of 520.61 g/mol. Its IUPAC name is 3-(4-fluoro-3-methoxyphenyl)-7-[2-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 3-(4-fluoro-3-methoxyphenyl)-7-[2-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
• PubChem CID: 59177974
• Molecular Formula: C31H29FN6O
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.24
• IUPAC Name: 3-(4-fluoro-3-methoxyphenyl)-7-[2-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
• SMILES: COc1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@H]6C[C@@H]5CN6C)cc4C)ccnc23)ccc1F
• InChI: InChI=1S/C31H29FN6O/c1-19-14-22(37-18-23-16-24(37)17-36(23)2)5-6-25(19)27-10-13-34-31-29(21-4-7-26(32)28(15-21)39-3)30(35-38(27)31)20-8-11-33-12-9-20/h4-15,23-24H,16-18H2,1-3H3/t23-,24-/m1/s1
• InChIKey: WVGILCCRPFXQQT-DNQXCXABSA-N
• XLogP: 5.47
• TPSA: 58.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(4-fluoro-3-methoxyphenyl)-7-[2-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (CID 59177974) is 3-(4-fluoro-3-methoxyphenyl)-7-[2-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine.

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

The canonical SMILES for 3-(4-fluoro-3-methoxyphenyl)-7-[2-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is COc1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@H]6C[C@@H]5CN6C)cc4C)ccnc23)ccc1F.

What is the InChIKey of 3-(4-fluoro-3-methoxyphenyl)-7-[2-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?

The InChIKey is WVGILCCRPFXQQT-DNQXCXABSA-N. The full InChI is InChI=1S/C31H29FN6O/c1-19-14-22(37-18-23-16-24(37)17-36(23)2)5-6-25(19)27-10-13-34-31-29(21-4-7-26(32)28(15-21)39-3)30(35-38(27)31)20-8-11-33-12-9-20/h4-15,23-24H,16-18H2,1-3H3/t23-,24-/m1/s1.

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

3-(4-fluoro-3-methoxyphenyl)-7-[2-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 520.61 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluoro-3-methoxyphenyl)-7-[2-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 59177974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).