N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-methylbenzamide

C28H28BrFN6O — CID 71058343

About N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-methylbenzamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-methylbenzamide (PubChem CID 71058343) has the molecular formula C28H28BrFN6O and a molecular weight of 563.48 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-methylbenzamide
• PubChem CID: 71058343
• Molecular Formula: C28H28BrFN6O
• Molecular Weight: 563.48 g/mol
• Exact Mass: 562.15
• IUPAC Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-methylbenzamide
• SMILES: Cc1cc(C(=O)NC2CN3CCC2CC3)ccc1CNc1cc(-c2ccccc2F)nc2c(Br)cnn12
• InChI: InChI=1S/C28H28BrFN6O/c1-17-12-19(28(37)34-25-16-35-10-8-18(25)9-11-35)6-7-20(17)14-31-26-13-24(21-4-2-3-5-23(21)30)33-27-22(29)15-32-36(26)27/h2-7,12-13,15,18,25,31H,8-11,14,16H2,1H3,(H,34,37)
• InChIKey: UQODTWUHRBVRBD-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 74.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.48
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-methylbenzamide?

The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-methylbenzamide (CID 71058343) is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-methylbenzamide.

What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-methylbenzamide?

The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-methylbenzamide is Cc1cc(C(=O)NC2CN3CCC2CC3)ccc1CNc1cc(-c2ccccc2F)nc2c(Br)cnn12.

What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-methylbenzamide?

The InChIKey is UQODTWUHRBVRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrFN6O/c1-17-12-19(28(37)34-25-16-35-10-8-18(25)9-11-35)6-7-20(17)14-31-26-13-24(21-4-2-3-5-23(21)30)33-27-22(29)15-32-36(26)27/h2-7,12-13,15,18,25,31H,8-11,14,16H2,1H3,(H,34,37).

What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-methylbenzamide?

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-methylbenzamide has a molecular weight of 563.48 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-methylbenzamide is sourced from PubChem (CID 71058343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).