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

C27H26BrFN6O — CID 21066334

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]benzamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide (PubChem CID 21066334) has the molecular formula C27H26BrFN6O and a molecular weight of 549.45 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]benzamide.

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]benzamide
• PubChem CID: 21066334
• Molecular Formula: C27H26BrFN6O
• Molecular Weight: 549.45 g/mol
• Exact Mass: 548.13
• 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]benzamide
• SMILES: O=C(NC1CN2CCC1CC2)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
• InChI: InChI=1S/C27H26BrFN6O/c28-21-15-31-35-25(13-23(32-26(21)35)20-3-1-2-4-22(20)29)30-14-17-5-7-19(8-6-17)27(36)33-24-16-34-11-9-18(24)10-12-34/h1-8,13,15,18,24,30H,9-12,14,16H2,(H,33,36)
• InChIKey: DSKVXNGHGGELIC-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 74.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.45
LogP ≤ 5	4.73
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]benzamide?

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]benzamide (CID 21066334) 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]benzamide.

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]benzamide?

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]benzamide is O=C(NC1CN2CCC1CC2)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1.

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]benzamide?

The InChIKey is DSKVXNGHGGELIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrFN6O/c28-21-15-31-35-25(13-23(32-26(21)35)20-3-1-2-4-22(20)29)30-14-17-5-7-19(8-6-17)27(36)33-24-16-34-11-9-18(24)10-12-34/h1-8,13,15,18,24,30H,9-12,14,16H2,(H,33,36).

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]benzamide?

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide has a molecular weight of 549.45 g/mol, XLogP of 4.73, 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]benzamide is sourced from PubChem (CID 21066334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).